/15H2O/14H2O/water CONF54

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF54_orca
O	0.664501	-3.158625	-1.012446
H	2.244248	2.544287	-1.096907
H	0.971111	0.928457	-1.726191
O	-3.305140	-2.443581	1.511579
H	-3.005201	-1.525263	1.734355
O	3.490908	-0.541372	-0.497151
H	3.173126	-1.120174	0.213289
H	-2.864861	-3.006440	2.155526
H	2.713262	-0.439381	-1.065286
O	1.503687	2.635333	-1.744703
H	1.893505	2.997924	-2.546372
O	0.704214	-0.000495	-1.574898
H	0.513273	-0.055241	-0.615206
O	1.054735	2.282347	1.846512
H	0.415400	2.743015	1.250211
H	0.887755	2.625161	2.730522
O	-1.975237	-0.352049	-2.125287
H	-2.110894	-1.214606	-1.685505
H	-1.006862	-0.215368	-2.065812
O	2.014790	-2.306774	1.206182
H	1.537240	-2.720151	0.449376
H	2.196565	-3.020392	1.828819
O	-0.599537	3.381981	0.000296
H	0.034862	3.221826	-0.719468
H	-1.311153	2.725767	-0.131874
O	-2.654933	1.493240	-0.310826
H	-2.442166	0.812007	-0.999848
H	-3.499497	1.874455	-0.569931
O	-2.399864	0.009486	2.028381
H	-2.654249	0.549873	1.254761
H	-1.449356	-0.155469	1.868485
O	-2.070679	-2.804041	-0.816347
H	-2.561197	-3.484471	-1.288469
H	-2.526863	-2.705791	0.059598
O	3.347069	2.184470	0.197228
H	2.665829	2.240026	0.889313
H	3.463238	1.226287	0.037754
O	0.210109	-0.225645	1.201581
H	0.597329	0.615867	1.521855
H	-0.300841	-3.075245	-0.868704
H	0.848160	-0.935716	1.404646
H	0.885308	-2.380249	-1.539101

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.965397
O1	H40	0.979540
H2	O10	0.988109
H3	O12	0.978302
O4	H8	0.961937
O4	H5	0.991413
O6	H7	0.969908
O6	H9	0.968459
O10	H11	0.962343
O12	H13	0.980033
O14	H16	0.962745
O14	H15	0.988200
O17	H19	0.979780
O17	H18	0.977658
O20	H22	0.964349
O20	H21	0.985743
O23	H24	0.972714
O23	H25	0.976976
O26	H27	0.992018
O26	H28	0.962158
O29	H31	0.977876
O29	H30	0.977352
O32	H34	0.992490
O32	H33	0.962545
O35	H37	0.978285
O35	H36	0.972706
O38	H39	0.980131
O38	H41	0.975984

Solvation input


CPCM Dielectric	-0.09098382Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05012596	Eh
Nuclear Repulsion	1298.99245161	Eh
Electronic Energy	-2367.04257757	Eh
One Electron Energy	-4062.99686033	Eh
Two Electron Energy	1695.95428276	Eh
Potential Energy	-2129.29947129	Eh
Kinetic Energy	1061.24934534	Eh
Virial Ratio	2.00640828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55117	-0.04009	-0.59126
y	-1.04674	-0.14842	-1.19516
z	0.54905	0.10884	0.65789
μ [Debye]			3.77935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05012596	Eh
Dispersion correction	-0.01910446	Eh
Final Single Point Energy	-1067.9339949	Eh
CPCM Dielectric	-0.09098382	Eh
Nuclear Repulsion	1298.99245161	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF54_orca
O	0.663525	-3.165536	-1.002268
H	2.246369	2.547470	-1.099795
H	0.965407	0.937478	-1.722149
O	-3.304140	-2.448170	1.512463
H	-3.009097	-1.528023	1.733881
O	3.489179	-0.535952	-0.499703
H	3.173806	-1.125371	0.204678
H	-2.859661	-3.008873	2.155759
H	2.709779	-0.435200	-1.064559
O	1.505745	2.637885	-1.746646
H	1.894254	2.998412	-2.549651
O	0.709709	0.003873	-1.572945
H	0.516151	-0.053783	-0.614616
O	1.055413	2.282259	1.847205
H	0.410580	2.736673	1.252052
H	0.888523	2.622812	2.731720
O	-1.974446	-0.348070	-2.122640
H	-2.109413	-1.212057	-1.685150
H	-1.006364	-0.212385	-2.062565
O	2.014414	-2.307419	1.204585
H	1.533323	-2.723784	0.453097
H	2.188155	-3.014213	1.834309
O	-0.595403	3.378052	0.000106
H	0.033511	3.219839	-0.724753
H	-1.312764	2.729201	-0.137074
O	-2.653896	1.493715	-0.308134
H	-2.441995	0.814834	-0.999670
H	-3.496859	1.877789	-0.568319
O	-2.396687	0.005294	2.025083
H	-2.651134	0.548143	1.253721
H	-1.444766	-0.153461	1.864906
O	-2.069592	-2.801593	-0.815048
H	-2.558687	-3.480606	-1.290457
H	-2.528786	-2.704338	0.059301
O	3.341250	2.183920	0.196592
H	2.666040	2.237964	0.895534
H	3.454499	1.226305	0.036284
O	0.211629	-0.224029	1.197828
H	0.596823	0.616518	1.523855
H	-0.302954	-3.078472	-0.869623
H	0.850041	-0.933784	1.402398
H	0.890194	-2.398068	-1.539718

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.963970
O1	H40	0.979416
H2	O10	0.987479
H3	O12	0.979419
O4	H8	0.962174
O4	H5	0.991336
O6	H7	0.971096
O6	H9	0.967821
O10	H11	0.962152
O12	H13	0.979379
O14	H16	0.962390
O14	H15	0.988185
O17	H19	0.979389
O17	H18	0.977797
O20	H22	0.962443
O20	H21	0.984654
O23	H24	0.972617
O23	H25	0.976951
O26	H27	0.991969
O26	H28	0.962183
O29	H31	0.978271
O29	H30	0.976948
O32	H34	0.992373
O32	H33	0.962438
O35	H37	0.977523
O35	H36	0.973319
O38	H39	0.980402
O38	H41	0.976305

Solvation input


CPCM Dielectric	-0.09061611Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05038778	Eh
Nuclear Repulsion	1299.47757763	Eh
Electronic Energy	-2367.52796540	Eh
One Electron Energy	-4063.99773938	Eh
Two Electron Energy	1696.46977398	Eh
Potential Energy	-2129.31362276	Eh
Kinetic Energy	1061.26323498	Eh
Virial Ratio	2.00639535

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58134	-0.04665	-0.62799
y	-1.04664	-0.15178	-1.19842
z	0.53307	0.10681	0.63988
μ [Debye]			3.80423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05038778	Eh
Dispersion correction	-0.01911311	Eh
Final Single Point Energy	-1067.93416172	Eh
CPCM Dielectric	-0.09061611	Eh
Nuclear Repulsion	1299.47757763	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF54_orca
O	0.659251	-3.180730	-0.988717
H	2.246463	2.553332	-1.100422
H	0.968592	0.947749	-1.717977
O	-3.302043	-2.453209	1.513648
H	-3.006747	-1.533588	1.736156
O	3.485071	-0.532185	-0.505760
H	3.170859	-1.125189	0.197233
H	-2.854659	-3.015621	2.153696
H	2.700939	-0.428728	-1.063551
O	1.507515	2.642517	-1.749187
H	1.896577	2.998722	-2.553718
O	0.715282	0.012193	-1.570441
H	0.521716	-0.047151	-0.612553
O	1.053443	2.280901	1.848852
H	0.413806	2.739080	1.250526
H	0.885993	2.619757	2.733596
O	-1.973388	-0.341680	-2.119280
H	-2.107540	-1.206073	-1.682040
H	-1.005639	-0.207184	-2.059363
O	2.013047	-2.307805	1.202328
H	1.529132	-2.728561	0.455631
H	2.175278	-3.005965	1.843051
O	-0.593733	3.373071	0.000514
H	0.033738	3.218241	-0.726298
H	-1.310192	2.724174	-0.140226
O	-2.653661	1.496649	-0.305614
H	-2.443098	0.817834	-0.997918
H	-3.494954	1.883244	-0.567520
O	-2.391986	0.001347	2.020647
H	-2.647468	0.544212	1.249902
H	-1.440423	-0.157667	1.855740
O	-2.068487	-2.797077	-0.814681
H	-2.556408	-3.474491	-1.293354
H	-2.528080	-2.702835	0.059936
O	3.334581	2.182333	0.195895
H	2.660741	2.235564	0.897039
H	3.444196	1.224711	0.034448
O	0.213086	-0.222027	1.193318
H	0.598523	0.617590	1.522221
H	-0.307063	-3.080331	-0.863194
H	0.852032	-0.931767	1.398082
H	0.897369	-2.428162	-1.540869

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.963292
O1	H40	0.979591
H2	O10	0.987367
H3	O12	0.980407
O4	H8	0.962352
O4	H5	0.991167
O6	H7	0.971896
O6	H9	0.967831
O10	H11	0.962040
O12	H13	0.979050
O14	H16	0.962099
O14	H15	0.988462
O17	H19	0.978886
O17	H18	0.977932
O20	H22	0.961391
O20	H21	0.984259
O23	H24	0.972599
O23	H25	0.976826
O26	H27	0.992175
O26	H28	0.962198
O29	H31	0.978750
O29	H30	0.976740
O32	H34	0.992503
O32	H33	0.962333
O35	H37	0.977303
O35	H36	0.973908
O38	H39	0.980661
O38	H41	0.976684

Solvation input


CPCM Dielectric	-0.09071554Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05059410	Eh
Nuclear Repulsion	1300.05093173	Eh
Electronic Energy	-2368.10152582	Eh
One Electron Energy	-4065.14874501	Eh
Two Electron Energy	1697.04721918	Eh
Potential Energy	-2129.32476074	Eh
Kinetic Energy	1061.27416664	Eh
Virial Ratio	2.00638518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58454	-0.05659	-0.64113
y	-1.04686	-0.15630	-1.20316
z	0.52041	0.10358	0.62399
μ [Debye]			3.81099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0505941	Eh
Dispersion correction	-0.01913225	Eh
Final Single Point Energy	-1067.93423257	Eh
CPCM Dielectric	-0.09071554	Eh
Nuclear Repulsion	1300.05093173	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF54_orca
O	0.650335	-3.209124	-0.965264
H	2.248406	2.560161	-1.102193
H	0.973519	0.966170	-1.711649
O	-3.297437	-2.463667	1.515897
H	-3.001618	-1.543936	1.736313
O	3.473630	-0.526768	-0.517207
H	3.164526	-1.120894	0.187280
H	-2.843559	-3.026366	2.151240
H	2.680972	-0.421024	-1.064113
O	1.510836	2.652839	-1.752599
H	1.901764	2.999392	-2.560488
O	0.727235	0.027210	-1.567728
H	0.527618	-0.035796	-0.610996
O	1.051865	2.280463	1.850853
H	0.407703	2.732188	1.251487
H	0.882894	2.615622	2.736578
O	-1.968868	-0.331288	-2.113702
H	-2.102590	-1.195520	-1.675762
H	-1.001340	-0.198022	-2.054520
O	2.011119	-2.306692	1.200296
H	1.520001	-2.734660	0.461588
H	2.153308	-2.991355	1.860776
O	-0.589920	3.367431	0.001448
H	0.034480	3.214720	-0.728388
H	-1.308079	2.720232	-0.141343
O	-2.652256	1.502248	-0.301958
H	-2.441147	0.825405	-0.996792
H	-3.491496	1.892041	-0.566023
O	-2.383662	-0.007803	2.012730
H	-2.642265	0.538801	1.245465
H	-1.431853	-0.163650	1.841896
O	-2.066515	-2.788351	-0.814585
H	-2.552268	-3.462934	-1.299405
H	-2.526574	-2.701466	0.060903
O	3.325437	2.181730	0.195513
H	2.650164	2.232111	0.895996
H	3.432795	1.224039	0.030252
O	0.216773	-0.218290	1.185818
H	0.602018	0.620092	1.519595
H	-0.315815	-3.088433	-0.850003
H	0.856364	-0.928581	1.388950
H	0.905160	-2.483204	-1.546508

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.964230
O1	H40	0.980458
H2	O10	0.987738
H3	O12	0.981333
O4	H8	0.962443
O4	H5	0.990958
O6	H7	0.972025
O6	H9	0.968811
O10	H11	0.962085
O12	H13	0.979363
O14	H16	0.961973
O14	H15	0.989060
O17	H19	0.978454
O17	H18	0.978044
O20	H22	0.961881
O20	H21	0.984908
O23	H24	0.972552
O23	H25	0.977245
O26	H27	0.992712
O26	H28	0.962285
O29	H31	0.979496
O29	H30	0.976907
O32	H34	0.992815
O32	H33	0.962325
O35	H37	0.977757
O35	H36	0.974273
O38	H39	0.981175
O38	H41	0.977166

Solvation input


CPCM Dielectric	-0.09098580Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05096389	Eh
Nuclear Repulsion	1300.88733973	Eh
Electronic Energy	-2368.93830362	Eh
One Electron Energy	-4066.82793744	Eh
Two Electron Energy	1697.88963382	Eh
Potential Energy	-2129.32583017	Eh
Kinetic Energy	1061.27486628	Eh
Virial Ratio	2.00638487

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61100	-0.07585	-0.68685
y	-1.06105	-0.16441	-1.22546
z	0.50034	0.09795	0.59829
μ [Debye]			3.88110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05096389	Eh
Dispersion correction	-0.01916225	Eh
Final Single Point Energy	-1067.93431583	Eh
CPCM Dielectric	-0.0909858	Eh
Nuclear Repulsion	1300.88733973	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF54_orca
O	0.643715	-3.232277	-0.949152
H	2.249900	2.567349	-1.101872
H	0.978538	0.976687	-1.710300
O	-3.292065	-2.471962	1.517682
H	-2.995697	-1.551889	1.735956
O	3.462017	-0.524264	-0.526572
H	3.158465	-1.115762	0.181660
H	-2.833940	-3.034185	2.150261
H	2.663092	-0.415410	-1.065566
O	1.513232	2.661218	-1.753932
H	1.906378	2.999754	-2.564278
O	0.735482	0.036730	-1.567200
H	0.530705	-0.027127	-0.611000
O	1.049541	2.278866	1.851620
H	0.409549	2.734767	1.250362
H	0.879700	2.612783	2.737755
O	-1.964262	-0.323217	-2.110855
H	-2.094192	-1.187658	-1.671876
H	-0.997201	-0.185813	-2.054781
O	2.006938	-2.304670	1.201630
H	1.515279	-2.738697	0.465609
H	2.136911	-2.980348	1.874535
O	-0.588913	3.364356	0.003511
H	0.034696	3.213500	-0.727408
H	-1.307686	2.717094	-0.138718
O	-2.651047	1.506833	-0.300136
H	-2.438636	0.830238	-0.995325
H	-3.489298	1.897974	-0.565442
O	-2.378153	-0.015196	2.007331
H	-2.640294	0.534117	1.242953
H	-1.426074	-0.168107	1.833540
O	-2.063731	-2.781566	-0.814652
H	-2.548820	-3.452973	-1.304722
H	-2.524560	-2.701264	0.061363
O	3.320536	2.181719	0.195450
H	2.643184	2.230582	0.894093
H	3.427596	1.224114	0.026433
O	0.218798	-0.216693	1.180048
H	0.602771	0.621208	1.517047
H	-0.322326	-3.104996	-0.838133
H	0.858789	-0.927613	1.381134
H	0.902715	-2.523185	-1.548564

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.963944
O1	H40	0.980694
H2	O10	0.988268
H3	O12	0.981363
O4	H8	0.962356
O4	H5	0.990965
O6	H7	0.971394
O6	H9	0.969868
O10	H11	0.962201
O12	H13	0.979964
O14	H16	0.962072
O14	H15	0.989417
O17	H19	0.978382
O17	H18	0.978183
O20	H22	0.962411
O20	H21	0.985817
O23	H24	0.972568
O23	H25	0.977656
O26	H27	0.993069
O26	H28	0.962311
O29	H31	0.979816
O29	H30	0.977106
O32	H34	0.993083
O32	H33	0.962428
O35	H37	0.978282
O35	H36	0.974318
O38	H39	0.981367
O38	H41	0.977462

Solvation input


CPCM Dielectric	-0.09107576Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05121671	Eh
Nuclear Repulsion	1301.44149248	Eh
Electronic Energy	-2369.49270918	Eh
One Electron Energy	-4067.94568547	Eh
Two Electron Energy	1698.45297628	Eh
Potential Energy	-2129.32270923	Eh
Kinetic Energy	1061.27149253	Eh
Virial Ratio	2.00638830

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61980	-0.08859	-0.70839
y	-1.06094	-0.17056	-1.23150
z	0.48708	0.09507	0.58214
μ [Debye]			3.90255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05121671	Eh
Dispersion correction	-0.01917905	Eh
Final Single Point Energy	-1067.93436341	Eh
CPCM Dielectric	-0.09107576	Eh
Nuclear Repulsion	1301.44149248	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF54_orca
O	0.640196	-3.245654	-0.941488
H	2.251249	2.570692	-1.101134
H	0.980538	0.978773	-1.712333
O	-3.286806	-2.476751	1.518904
H	-2.989950	-1.556390	1.736293
O	3.453027	-0.523768	-0.532920
H	3.154749	-1.111734	0.179429
H	-2.826423	-3.038625	2.149951
H	2.650702	-0.412061	-1.067212
O	1.514417	2.667071	-1.753192
H	1.909806	3.000089	-2.564742
O	0.738470	0.039038	-1.568961
H	0.530060	-0.024414	-0.612996
O	1.049356	2.278634	1.850942
H	0.407212	2.733562	1.250858
H	0.878841	2.612128	2.737277
O	-1.960072	-0.318945	-2.110191
H	-2.089274	-1.183046	-1.670258
H	-0.992832	-0.180775	-2.058325
O	2.001984	-2.302855	1.204671
H	1.510890	-2.740934	0.469953
H	2.126693	-2.973643	1.883126
O	-0.589419	3.365465	0.005883
H	0.034198	3.216009	-0.725233
H	-1.308742	2.717931	-0.134579
O	-2.649641	1.510014	-0.299576
H	-2.434905	0.834074	-0.994873
H	-3.487713	1.901175	-0.565266
O	-2.375880	-0.019512	2.005413
H	-2.641311	0.530455	1.242733
H	-1.424187	-0.172222	1.829784
O	-2.062237	-2.777922	-0.815797
H	-2.548181	-3.446789	-1.308532
H	-2.522334	-2.702404	0.061219
O	3.320855	2.182285	0.195175
H	2.642310	2.231919	0.892357
H	3.427113	1.224839	0.023506
O	0.219858	-0.216171	1.176871
H	0.603267	0.621706	1.514366
H	-0.325074	-3.112856	-0.829557
H	0.859449	-0.928446	1.375889
H	0.901364	-2.544963	-1.548027

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.962843
O1	H40	0.980770
H2	O10	0.988630
H3	O12	0.980946
O4	H8	0.962224
O4	H5	0.991184
O6	H7	0.970626
O6	H9	0.970398
O10	H11	0.962209
O12	H13	0.980474
O14	H16	0.962228
O14	H15	0.989651
O17	H19	0.978435
O17	H18	0.978215
O20	H22	0.962190
O20	H21	0.986355
O23	H24	0.972505
O23	H25	0.977985
O26	H27	0.993199
O26	H28	0.962270
O29	H31	0.979737
O29	H30	0.977035
O32	H34	0.993252
O32	H33	0.962451
O35	H37	0.978501
O35	H36	0.974140
O38	H39	0.981297
O38	H41	0.977763

Solvation input


CPCM Dielectric	-0.09112294Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05130733	Eh
Nuclear Repulsion	1301.61560479	Eh
Electronic Energy	-2369.66691212	Eh
One Electron Energy	-4068.28625750	Eh
Two Electron Energy	1698.61934538	Eh
Potential Energy	-2129.32070384	Eh
Kinetic Energy	1061.26939651	Eh
Virial Ratio	2.00639038

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62485	-0.09353	-0.71838
y	-1.06360	-0.17495	-1.23854
z	0.48460	0.09444	0.57904
μ [Debye]			3.92571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05130733	Eh
Dispersion correction	-0.01918323	Eh
Final Single Point Energy	-1067.93439379	Eh
CPCM Dielectric	-0.09112294	Eh
Nuclear Repulsion	1301.61560479	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF54_orca
O	0.642038	-3.243394	-0.942843
H	2.251014	2.570736	-1.100062
H	0.976882	0.972419	-1.717130
O	-3.282797	-2.477332	1.519031
H	-2.987966	-1.555973	1.736397
O	3.450322	-0.523904	-0.531018
H	3.152518	-1.111944	0.180598
H	-2.822748	-3.037686	2.151524
H	2.652859	-0.415331	-1.071980
O	1.513687	2.667288	-1.751382
H	1.909750	3.003805	-2.560827
O	0.734496	0.033653	-1.573155
H	0.528220	-0.029612	-0.616678
O	1.050143	2.278100	1.849530
H	0.410147	2.736937	1.250267
H	0.879797	2.613687	2.735219
O	-1.958706	-0.320385	-2.113498
H	-2.090671	-1.184162	-1.674076
H	-0.991133	-0.183519	-2.060801
O	1.996116	-2.302086	1.211163
H	1.510065	-2.739714	0.473346
H	2.126757	-2.976114	1.883976
O	-0.591900	3.370179	0.008308
H	0.032791	3.221586	-0.721887
H	-1.311141	2.722320	-0.131112
O	-2.648139	1.510066	-0.301087
H	-2.432378	0.834109	-0.995692
H	-3.486884	1.900319	-0.565733
O	-2.378400	-0.020192	2.007641
H	-2.643855	0.529947	1.245539
H	-1.426152	-0.171022	1.835616
O	-2.062640	-2.778585	-0.818043
H	-2.550305	-3.448335	-1.307674
H	-2.520344	-2.702200	0.059955
O	3.325861	2.184020	0.194650
H	2.648583	2.234976	0.892516
H	3.432682	1.226952	0.022918
O	0.218484	-0.218113	1.176325
H	0.601092	0.620425	1.512196
H	-0.323978	-3.115919	-0.833688
H	0.856852	-0.931328	1.376698
H	0.900577	-2.539643	-1.545677

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.962038
O1	H40	0.980485
H2	O10	0.988530
H3	O12	0.980184
O4	H8	0.962127
O4	H5	0.991502
O6	H7	0.969987
O6	H9	0.969729
O10	H11	0.961931
O12	H13	0.980510
O14	H16	0.962331
O14	H15	0.989567
O17	H19	0.978625
O17	H18	0.978068
O20	H22	0.961279
O20	H21	0.985970
O23	H24	0.972370
O23	H25	0.977991
O26	H27	0.992949
O26	H28	0.962200
O29	H31	0.979346
O29	H30	0.976688
O32	H34	0.993080
O32	H33	0.962352
O35	H37	0.978203
O35	H36	0.973817
O38	H39	0.980991
O38	H41	0.977926

Solvation input


CPCM Dielectric	-0.09082688Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05114142	Eh
Nuclear Repulsion	1301.31383479	Eh
Electronic Energy	-2369.36497621	Eh
One Electron Energy	-4067.69996750	Eh
Two Electron Energy	1698.33499129	Eh
Potential Energy	-2129.33000724	Eh
Kinetic Energy	1061.27886582	Eh
Virial Ratio	2.00638124

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61104	-0.08633	-0.69737
y	-1.05952	-0.17756	-1.23709
z	0.48485	0.09751	0.58236
μ [Debye]			3.90135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05114142	Eh
Dispersion correction	-0.01916648	Eh
Final Single Point Energy	-1067.93439673	Eh
CPCM Dielectric	-0.09082688	Eh
Nuclear Repulsion	1301.31383479	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF54_orca
O	0.642038	-3.243394	-0.942843
H	2.251014	2.570736	-1.100062
H	0.976882	0.972419	-1.717130
O	-3.282797	-2.477332	1.519031
H	-2.987966	-1.555973	1.736397
O	3.450322	-0.523904	-0.531018
H	3.152518	-1.111944	0.180598
H	-2.822748	-3.037686	2.151524
H	2.652859	-0.415331	-1.071980
O	1.513687	2.667288	-1.751382
H	1.909750	3.003805	-2.560827
O	0.734496	0.033653	-1.573155
H	0.528220	-0.029612	-0.616678
O	1.050143	2.278100	1.849530
H	0.410147	2.736937	1.250267
H	0.879797	2.613687	2.735219
O	-1.958706	-0.320385	-2.113498
H	-2.090671	-1.184162	-1.674076
H	-0.991133	-0.183519	-2.060801
O	1.996116	-2.302086	1.211163
H	1.510065	-2.739714	0.473346
H	2.126757	-2.976114	1.883976
O	-0.591900	3.370179	0.008308
H	0.032791	3.221586	-0.721887
H	-1.311141	2.722320	-0.131112
O	-2.648139	1.510066	-0.301087
H	-2.432378	0.834109	-0.995692
H	-3.486884	1.900319	-0.565733
O	-2.378400	-0.020192	2.007641
H	-2.643855	0.529947	1.245539
H	-1.426152	-0.171022	1.835616
O	-2.062640	-2.778585	-0.818043
H	-2.550305	-3.448335	-1.307674
H	-2.520344	-2.702200	0.059955
O	3.325861	2.184020	0.194650
H	2.648583	2.234976	0.892516
H	3.432682	1.226952	0.022918
O	0.218484	-0.218113	1.176325
H	0.601092	0.620425	1.512196
H	-0.323978	-3.115919	-0.833688
H	0.856852	-0.931328	1.376698
H	0.900577	-2.539643	-1.545677

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.962038
O1	H40	0.980485
H2	O10	0.988530
H3	O12	0.980184
O4	H8	0.962127
O4	H5	0.991502
O6	H7	0.969987
O6	H9	0.969729
O10	H11	0.961931
O12	H13	0.980510
O14	H16	0.962331
O14	H15	0.989567
O17	H19	0.978625
O17	H18	0.978068
O20	H22	0.961279
O20	H21	0.985970
O23	H24	0.972370
O23	H25	0.977991
O26	H27	0.992949
O26	H28	0.962200
O29	H31	0.979346
O29	H30	0.976688
O32	H34	0.993080
O32	H33	0.962352
O35	H37	0.978203
O35	H36	0.973817
O38	H39	0.980991
O38	H41	0.977926

Solvation input


CPCM Dielectric	-0.09082653Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05110164	Eh
Nuclear Repulsion	1301.31383479	Eh
Electronic Energy	-2369.36493643	Eh
One Electron Energy	-4067.69757629	Eh
Two Electron Energy	1698.33263986	Eh
Potential Energy	-2129.32719276	Eh
Kinetic Energy	1061.27609112	Eh
Virial Ratio	2.00638383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61104	-0.08607	-0.69711
y	-1.05952	-0.17767	-1.23719
z	0.48485	0.09759	0.58244
μ [Debye]			3.90134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05110164	Eh
Dispersion correction	-0.01916648	Eh
Final Single Point Energy	-1067.93435695	Eh
CPCM Dielectric	-0.09082653	Eh
Nuclear Repulsion	1301.31383479	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF54_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496975
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances