/15H2O/14H2O/water CONF139

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF139_orca
O	-1.192010	0.866945	1.412428
H	-2.025163	-2.138524	-0.887369
H	4.187330	-2.014469	-0.874452
O	-0.501088	-2.805172	-1.009678
H	0.093630	-2.061717	-1.244017
O	1.452303	0.658926	0.939585
H	1.669755	1.508849	0.516474
H	-0.295989	-2.986558	-0.071581
H	0.504803	0.737405	1.195035
O	-2.889724	-1.677225	-0.725230
H	-3.530866	-2.107372	-1.298619
O	3.352608	-2.474697	-0.754268
H	3.111415	-2.308972	0.185697
O	-1.870318	0.765739	-1.275609
H	-2.333740	-0.095548	-1.172947
H	-1.027634	0.541006	-1.674247
O	-0.024171	-3.008876	1.715710
H	-0.161429	-3.882753	2.092929
H	-0.829829	-2.482851	1.949319
O	2.514754	-1.831880	1.764778
H	2.275921	-0.915853	1.546674
H	1.653034	-2.285755	1.821803
O	-2.251830	-1.554211	2.134240
H	-1.910865	-0.644186	2.009905
H	-2.682487	-1.744629	1.286985
O	1.599254	2.995700	-0.599077
H	1.648582	2.519106	-1.462927
H	2.295336	3.660224	-0.619077
O	-1.042777	3.778686	-0.784802
H	-0.087655	3.577059	-0.708811
H	-1.432669	2.954597	-1.098725
O	1.517289	1.553535	-2.876418
H	0.603700	1.729157	-3.127955
H	1.486786	0.663659	-2.465153
O	1.335508	-0.777876	-1.449670
H	1.303436	-0.296985	-0.594395
H	2.112761	-1.370821	-1.347877
O	-1.820651	3.476851	1.832556
H	-1.563739	3.677887	0.906341
H	-1.435212	0.839769	0.460691
H	-2.782161	3.480008	1.813660
H	-1.432208	1.779848	1.695724

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	0.985568
O1	H40	0.982695
H2	O10	0.993253
H3	O12	0.960737
O4	H8	0.977237
O4	H5	0.980474
O6	H9	0.984464
O6	H7	0.974001
O10	H11	0.961699
O12	H13	0.984466
O14	H15	0.983420
O14	H16	0.958923
O17	H19	0.990131
O17	H18	0.961663
O20	H21	0.971450
O20	H22	0.975610
O23	H25	0.969312
O23	H24	0.979725
O26	H28	0.962560
O26	H27	0.987832
O29	H30	0.979125
O29	H31	0.964202
O32	H33	0.963721
O32	H34	0.980790
O35	H36	0.981723
O35	H37	0.982887
O38	H39	0.981984
O38	H41	0.961701

Solvation input


CPCM Dielectric	-0.10250351Eh
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	-1068.04930595	Eh
Nuclear Repulsion	1291.63227772	Eh
Electronic Energy	-2359.68158367	Eh
One Electron Energy	-4047.18673074	Eh
Two Electron Energy	1687.50514707	Eh
Potential Energy	-2129.34648050	Eh
Kinetic Energy	1061.29717455	Eh
Virial Ratio	2.00636215

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78529	-0.05646	-0.84175
y	0.33185	0.24473	0.57658
z	-1.51157	-0.13486	-1.64643
μ [Debye]			4.92331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04930595	Eh
Dispersion correction	-0.01911723	Eh
Final Single Point Energy	-1067.93325269	Eh
CPCM Dielectric	-0.10250351	Eh
Nuclear Repulsion	1291.63227772	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF139_orca
O	-1.191941	0.866760	1.414849
H	-2.030873	-2.157507	-0.876142
H	4.188224	-2.008968	-0.874593
O	-0.500381	-2.808374	-1.014533
H	0.089899	-2.060043	-1.239919
O	1.454173	0.659915	0.941738
H	1.666896	1.509794	0.514209
H	-0.298108	-2.990168	-0.075411
H	0.505931	0.736566	1.195531
O	-2.889412	-1.678414	-0.732582
H	-3.530652	-2.107314	-1.307406
O	3.355072	-2.473853	-0.752810
H	3.115692	-2.310041	0.188284
O	-1.872143	0.769278	-1.274363
H	-2.333150	-0.095161	-1.180387
H	-1.026594	0.551577	-1.678798
O	-0.025580	-3.011317	1.714321
H	-0.163025	-3.884283	2.094852
H	-0.829487	-2.484097	1.950363
O	2.513991	-1.833980	1.768161
H	2.277283	-0.916249	1.551193
H	1.650424	-2.284746	1.824885
O	-2.253251	-1.556089	2.133808
H	-1.912573	-0.645585	2.010950
H	-2.678697	-1.744797	1.283303
O	1.602091	2.994636	-0.601300
H	1.649076	2.519894	-1.466140
H	2.297951	3.659074	-0.623889
O	-1.043321	3.778894	-0.783054
H	-0.087789	3.575557	-0.715409
H	-1.434995	2.955702	-1.097844
O	1.510691	1.554408	-2.880454
H	0.594744	1.724413	-3.125414
H	1.488359	0.666646	-2.462397
O	1.337528	-0.773879	-1.448728
H	1.304392	-0.294899	-0.592086
H	2.113492	-1.370834	-1.346790
O	-1.817929	3.479759	1.835916
H	-1.558003	3.680205	0.909366
H	-1.432655	0.840879	0.462936
H	-2.780202	3.484388	1.817705
H	-1.431130	1.780288	1.695767

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	0.985221
O1	H40	0.982218
H2	O10	0.993594
H3	O12	0.961817
O4	H8	0.977708
O4	H5	0.979402
O6	H9	0.984606
O6	H7	0.974847
O10	H11	0.962064
O12	H13	0.984782
O14	H15	0.984182
O14	H16	0.962245
O17	H19	0.989921
O17	H18	0.962167
O20	H21	0.972284
O20	H22	0.975785
O23	H25	0.969522
O23	H24	0.979884
O26	H28	0.962398
O26	H27	0.987692
O29	H30	0.979267
O29	H31	0.964441
O32	H33	0.963258
O32	H34	0.981525
O35	H36	0.982016
O35	H37	0.984310
O38	H39	0.982973
O38	H41	0.962456

Solvation input


CPCM Dielectric	-0.10281600Eh
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	-1068.04927298	Eh
Nuclear Repulsion	1290.98317018	Eh
Electronic Energy	-2359.03244316	Eh
One Electron Energy	-4045.89257205	Eh
Two Electron Energy	1686.86012888	Eh
Potential Energy	-2129.32674196	Eh
Kinetic Energy	1061.27746898	Eh
Virial Ratio	2.00638080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78637	-0.05825	-0.84462
y	0.32862	0.23970	0.56832
z	-1.50259	-0.13411	-1.63670
μ [Debye]			4.89925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04927298	Eh
Dispersion correction	-0.01909998	Eh
Final Single Point Energy	-1067.93335957	Eh
CPCM Dielectric	-0.102816	Eh
Nuclear Repulsion	1290.98317018	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF139_orca
O	-1.191373	0.866720	1.416744
H	-2.028523	-2.153379	-0.889674
H	4.188928	-2.001673	-0.872994
O	-0.501277	-2.816024	-1.016545
H	0.088858	-2.067657	-1.238810
O	1.456583	0.662080	0.943662
H	1.665247	1.511808	0.512206
H	-0.299603	-2.995677	-0.076709
H	0.508141	0.738015	1.197023
O	-2.889643	-1.683717	-0.736275
H	-3.529276	-2.109385	-1.315766
O	3.357987	-2.471797	-0.750730
H	3.119069	-2.310111	0.190999
O	-1.876277	0.771265	-1.273678
H	-2.332066	-0.097019	-1.182963
H	-1.028825	0.561493	-1.683123
O	-0.026298	-3.014160	1.714213
H	-0.164018	-3.886232	2.097525
H	-0.829740	-2.486871	1.950530
O	2.513488	-1.835586	1.773230
H	2.277757	-0.917113	1.556311
H	1.648893	-2.284965	1.828283
O	-2.254380	-1.558042	2.133320
H	-1.914548	-0.647064	2.011138
H	-2.677426	-1.745122	1.281151
O	1.605082	2.992660	-0.604961
H	1.648430	2.520225	-1.471057
H	2.301318	3.656551	-0.630474
O	-1.043328	3.781010	-0.781771
H	-0.088331	3.574299	-0.717052
H	-1.437394	2.958345	-1.095520
O	1.502263	1.552017	-2.884121
H	0.584873	1.719889	-3.124105
H	1.483832	0.666098	-2.460709
O	1.339284	-0.771083	-1.445519
H	1.305609	-0.292139	-0.588709
H	2.115706	-1.368915	-1.343529
O	-1.812535	3.483745	1.838595
H	-1.553906	3.683029	0.910782
H	-1.433288	0.841521	0.465457
H	-2.775292	3.490527	1.825023
H	-1.429887	1.780478	1.696458

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	0.984928
O1	H40	0.981888
H2	O10	0.992795
H3	O12	0.962511
O4	H8	0.977875
O4	H5	0.978629
O6	H9	0.984632
O6	H7	0.975568
O10	H11	0.962358
O12	H13	0.984925
O14	H15	0.984830
O14	H16	0.964274
O17	H19	0.989646
O17	H18	0.962499
O20	H21	0.972736
O20	H22	0.975959
O23	H25	0.969618
O23	H24	0.979947
O26	H28	0.962365
O26	H27	0.987520
O29	H30	0.979253
O29	H31	0.964626
O32	H33	0.963005
O32	H34	0.982074
O35	H36	0.982163
O35	H37	0.985209
O38	H39	0.983585
O38	H41	0.962877

Solvation input


CPCM Dielectric	-0.10319573Eh
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	-1068.04914528	Eh
Nuclear Repulsion	1290.26451869	Eh
Electronic Energy	-2358.31366397	Eh
One Electron Energy	-4044.43806757	Eh
Two Electron Energy	1686.12440360	Eh
Potential Energy	-2129.30224687	Eh
Kinetic Energy	1061.25310159	Eh
Virial Ratio	2.00640379

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78626	-0.05984	-0.84610
y	0.35024	0.23499	0.58523
z	-1.51542	-0.13348	-1.64891
μ [Debye]			4.94004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04914528	Eh
Dispersion correction	-0.01907818	Eh
Final Single Point Energy	-1067.9334093	Eh
CPCM Dielectric	-0.10319573	Eh
Nuclear Repulsion	1290.26451869	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF139_orca
O	-1.191130	0.867034	1.417403
H	-2.028821	-2.157640	-0.893551
H	4.190402	-1.996138	-0.869531
O	-0.501286	-2.822748	-1.018096
H	0.088065	-2.074237	-1.240218
O	1.458406	0.664919	0.944639
H	1.666088	1.514677	0.512342
H	-0.298289	-3.001243	-0.078357
H	0.510234	0.741418	1.198374
O	-2.888419	-1.684177	-0.744262
H	-3.527834	-2.110087	-1.323764
O	3.360359	-2.467963	-0.748582
H	3.120725	-2.307937	0.193048
O	-1.877027	0.774640	-1.275586
H	-2.333389	-0.092857	-1.182826
H	-1.030327	0.563942	-1.684695
O	-0.026150	-3.016610	1.713800
H	-0.164158	-3.888098	2.098313
H	-0.830072	-2.489836	1.949010
O	2.513242	-1.835970	1.778191
H	2.276922	-0.917996	1.560688
H	1.648962	-2.286316	1.831138
O	-2.255448	-1.559807	2.131124
H	-1.915595	-0.648816	2.009857
H	-2.678536	-1.745357	1.278674
O	1.606874	2.990830	-0.608339
H	1.648638	2.517477	-1.473842
H	2.304164	3.653658	-0.636190
O	-1.043146	3.781265	-0.782592
H	-0.088697	3.573887	-0.716089
H	-1.437497	2.957687	-1.093554
O	1.492520	1.548632	-2.885690
H	0.574328	1.720852	-3.119857
H	1.472754	0.662809	-2.462029
O	1.340904	-0.769157	-1.441805
H	1.307465	-0.289832	-0.585231
H	2.118089	-1.365892	-1.340178
O	-1.806324	3.487489	1.839995
H	-1.550368	3.685892	0.911260
H	-1.435055	0.842674	0.466639
H	-2.768971	3.496159	1.830641
H	-1.428340	1.780798	1.697761

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	0.984801
O1	H40	0.981858
H2	O10	0.992655
H3	O12	0.962403
O4	H8	0.977843
O4	H5	0.978234
O6	H9	0.984512
O6	H7	0.975757
O10	H11	0.962327
O12	H13	0.984733
O14	H15	0.984592
O14	H16	0.963673
O17	H19	0.989497
O17	H18	0.962490
O20	H21	0.972538
O20	H22	0.976010
O23	H25	0.969589
O23	H24	0.979852
O26	H28	0.962460
O26	H27	0.987372
O29	H30	0.978980
O29	H31	0.964620
O32	H33	0.963105
O32	H34	0.982121
O35	H36	0.982135
O35	H37	0.985108
O38	H39	0.983578
O38	H41	0.962731

Solvation input


CPCM Dielectric	-0.10312221Eh
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	-1068.04903892	Eh
Nuclear Repulsion	1289.90406509	Eh
Electronic Energy	-2357.95310401	Eh
One Electron Energy	-4043.72084619	Eh
Two Electron Energy	1685.76774218	Eh
Potential Energy	-2129.30964779	Eh
Kinetic Energy	1061.26060888	Eh
Virial Ratio	2.00639657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79562	-0.06061	-0.85623
y	0.35200	0.22856	0.58056
z	-1.50038	-0.13059	-1.63098
μ [Debye]			4.90920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04903892	Eh
Dispersion correction	-0.01906509	Eh
Final Single Point Energy	-1067.93344351	Eh
CPCM Dielectric	-0.10312221	Eh
Nuclear Repulsion	1289.90406509	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF139_orca
O	-1.190960	0.868109	1.419900
H	-2.028332	-2.164748	-0.904173
H	4.193290	-1.981900	-0.861094
O	-0.499926	-2.837028	-1.023144
H	0.087129	-2.086580	-1.241754
O	1.462491	0.671462	0.948346
H	1.667786	1.519673	0.511470
H	-0.299554	-3.014413	-0.082689
H	0.514269	0.747277	1.201003
O	-2.886048	-1.686954	-0.759477
H	-3.524088	-2.110447	-1.342095
O	3.366138	-2.458637	-0.742705
H	3.125115	-2.303080	0.198703
O	-1.881422	0.779029	-1.276744
H	-2.333062	-0.090563	-1.188124
H	-1.035739	0.575089	-1.687912
O	-0.026033	-3.022158	1.711164
H	-0.164421	-3.891687	2.099722
H	-0.829720	-2.494847	1.945039
O	2.512170	-1.837121	1.788953
H	2.276896	-0.919546	1.571363
H	1.647835	-2.287764	1.837783
O	-2.258072	-1.563844	2.125667
H	-1.918736	-0.652697	2.006372
H	-2.680635	-1.748107	1.272929
O	1.609871	2.986104	-0.615535
H	1.643124	2.513459	-1.481762
H	2.309996	3.645982	-0.648786
O	-1.042955	3.784712	-0.778740
H	-0.088815	3.575809	-0.718513
H	-1.440649	2.961971	-1.087709
O	1.471562	1.540555	-2.890237
H	0.551934	1.711980	-3.119712
H	1.454958	0.656620	-2.461886
O	1.343136	-0.765301	-1.433196
H	1.311272	-0.285872	-0.576628
H	2.120211	-1.361510	-1.332687
O	-1.792520	3.495147	1.846170
H	-1.539733	3.692208	0.916712
H	-1.434315	0.845942	0.469127
H	-2.754680	3.509396	1.842088
H	-1.424272	1.782318	1.701193

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	0.984550
O1	H40	0.981673
H2	O10	0.992422
H3	O12	0.962016
O4	H8	0.977788
O4	H5	0.977546
O6	H9	0.984230
O6	H7	0.975945
O10	H11	0.962229
O12	H13	0.984144
O14	H15	0.983881
O14	H16	0.962201
O17	H19	0.989276
O17	H18	0.962398
O20	H21	0.971928
O20	H22	0.975981
O23	H25	0.969368
O23	H24	0.979576
O26	H28	0.962663
O26	H27	0.987344
O29	H30	0.978596
O29	H31	0.964637
O32	H33	0.963203
O32	H34	0.982396
O35	H36	0.982128
O35	H37	0.984588
O38	H39	0.983172
O38	H41	0.962274

Solvation input


CPCM Dielectric	-0.10318238Eh
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	-1068.04875376	Eh
Nuclear Repulsion	1289.08383037	Eh
Electronic Energy	-2357.13258413	Eh
One Electron Energy	-4042.08004947	Eh
Two Electron Energy	1684.94746534	Eh
Potential Energy	-2129.31475253	Eh
Kinetic Energy	1061.26599878	Eh
Virial Ratio	2.00639119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80556	-0.06169	-0.86724
y	0.36275	0.21901	0.58176
z	-1.50063	-0.12813	-1.62876
μ [Debye]			4.91784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04875376	Eh
Dispersion correction	-0.01903341	Eh
Final Single Point Energy	-1067.93349054	Eh
CPCM Dielectric	-0.10318238	Eh
Nuclear Repulsion	1289.08383037	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF139_orca
O	-1.190522	0.870134	1.419954
H	-2.026733	-2.164340	-0.909979
H	4.196104	-1.976446	-0.855752
O	-0.498281	-2.841047	-1.025080
H	0.088494	-2.090715	-1.244554
O	1.463514	0.674367	0.949573
H	1.669188	1.521518	0.511376
H	-0.299391	-3.019061	-0.084587
H	0.515359	0.748600	1.202039
O	-2.884821	-1.687773	-0.765228
H	-3.521855	-2.110508	-1.349360
O	3.369256	-2.453451	-0.737862
H	3.127837	-2.298849	0.203258
O	-1.883158	0.779084	-1.276557
H	-2.335389	-0.089865	-1.188175
H	-1.037953	0.573759	-1.686959
O	-0.025955	-3.023911	1.708979
H	-0.163589	-3.893636	2.097053
H	-0.830236	-2.497149	1.941754
O	2.511102	-1.836611	1.793733
H	2.277300	-0.918871	1.576742
H	1.646931	-2.287423	1.840587
O	-2.258747	-1.564707	2.121599
H	-1.918741	-0.653918	2.003189
H	-2.681466	-1.750387	1.269551
O	1.608307	2.984452	-0.620296
H	1.639796	2.507538	-1.484316
H	2.310339	3.642037	-0.655019
O	-1.042731	3.788587	-0.776857
H	-0.088892	3.579492	-0.715170
H	-1.441291	2.965954	-1.084623
O	1.463824	1.534930	-2.892528
H	0.544911	1.706764	-3.124098
H	1.446507	0.651987	-2.462189
O	1.340249	-0.766826	-1.429536
H	1.308934	-0.285017	-0.574175
H	2.119773	-1.359207	-1.329250
O	-1.784605	3.498269	1.850801
H	-1.534301	3.694730	0.920802
H	-1.435233	0.847227	0.469685
H	-2.746644	3.514112	1.847565
H	-1.422597	1.784220	1.702489

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	0.984499
O1	H40	0.981539
H2	O10	0.992161
H3	O12	0.961826
O4	H8	0.977637
O4	H5	0.977482
O6	H9	0.983996
O6	H7	0.975696
O10	H11	0.962147
O12	H13	0.983815
O14	H15	0.983563
O14	H16	0.961748
O17	H19	0.989207
O17	H18	0.962271
O20	H21	0.971594
O20	H22	0.975817
O23	H25	0.969100
O23	H24	0.979368
O26	H28	0.962534
O26	H27	0.987405
O29	H30	0.978435
O29	H31	0.964518
O32	H33	0.963095
O32	H34	0.982385
O35	H36	0.982223
O35	H37	0.984190
O38	H39	0.982928
O38	H41	0.962175

Solvation input


CPCM Dielectric	-0.10309867Eh
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	-1068.04868316	Eh
Nuclear Repulsion	1288.95629040	Eh
Electronic Energy	-2357.00497355	Eh
One Electron Energy	-4041.82951066	Eh
Two Electron Energy	1684.82453710	Eh
Potential Energy	-2129.32119277	Eh
Kinetic Energy	1061.27250961	Eh
Virial Ratio	2.00638495

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80547	-0.06158	-0.86705
y	0.35921	0.21705	0.57626
z	-1.50117	-0.12781	-1.62898
μ [Debye]			4.91391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04868316	Eh
Dispersion correction	-0.0190261	Eh
Final Single Point Energy	-1067.93351033	Eh
CPCM Dielectric	-0.10309867	Eh
Nuclear Repulsion	1288.9562904	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF139_orca
O	-1.190522	0.870134	1.419954
H	-2.026733	-2.164340	-0.909979
H	4.196104	-1.976446	-0.855752
O	-0.498281	-2.841047	-1.025080
H	0.088494	-2.090715	-1.244554
O	1.463514	0.674367	0.949573
H	1.669188	1.521518	0.511376
H	-0.299391	-3.019061	-0.084587
H	0.515359	0.748600	1.202039
O	-2.884821	-1.687773	-0.765228
H	-3.521855	-2.110508	-1.349360
O	3.369256	-2.453451	-0.737862
H	3.127837	-2.298849	0.203258
O	-1.883158	0.779084	-1.276557
H	-2.335389	-0.089865	-1.188175
H	-1.037953	0.573759	-1.686959
O	-0.025955	-3.023911	1.708979
H	-0.163589	-3.893636	2.097053
H	-0.830236	-2.497149	1.941754
O	2.511102	-1.836611	1.793733
H	2.277300	-0.918871	1.576742
H	1.646931	-2.287423	1.840587
O	-2.258747	-1.564707	2.121599
H	-1.918741	-0.653918	2.003189
H	-2.681466	-1.750387	1.269551
O	1.608307	2.984452	-0.620296
H	1.639796	2.507538	-1.484316
H	2.310339	3.642037	-0.655019
O	-1.042731	3.788587	-0.776857
H	-0.088892	3.579492	-0.715170
H	-1.441291	2.965954	-1.084623
O	1.463824	1.534930	-2.892528
H	0.544911	1.706764	-3.124098
H	1.446507	0.651987	-2.462189
O	1.340249	-0.766826	-1.429536
H	1.308934	-0.285017	-0.574175
H	2.119773	-1.359207	-1.329250
O	-1.784605	3.498269	1.850801
H	-1.534301	3.694730	0.920802
H	-1.435233	0.847227	0.469685
H	-2.746644	3.514112	1.847565
H	-1.422597	1.784220	1.702489

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	0.984499
O1	H40	0.981539
H2	O10	0.992161
H3	O12	0.961826
O4	H8	0.977637
O4	H5	0.977482
O6	H9	0.983996
O6	H7	0.975696
O10	H11	0.962147
O12	H13	0.983815
O14	H15	0.983563
O14	H16	0.961748
O17	H19	0.989207
O17	H18	0.962271
O20	H21	0.971594
O20	H22	0.975817
O23	H25	0.969100
O23	H24	0.979368
O26	H28	0.962534
O26	H27	0.987405
O29	H30	0.978435
O29	H31	0.964518
O32	H33	0.963095
O32	H34	0.982385
O35	H36	0.982223
O35	H37	0.984190
O38	H39	0.982928
O38	H41	0.962175

Solvation input


CPCM Dielectric	-0.10309832Eh
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	-1068.04866071	Eh
Nuclear Repulsion	1288.95629040	Eh
Electronic Energy	-2357.00495111	Eh
One Electron Energy	-4041.82817573	Eh
Two Electron Energy	1684.82322462	Eh
Potential Energy	-2129.31950926	Eh
Kinetic Energy	1061.27084855	Eh
Virial Ratio	2.00638651

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80547	-0.06156	-0.86704
y	0.35921	0.21688	0.57608
z	-1.50117	-0.12777	-1.62894
μ [Debye]			4.91367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04866071	Eh
Dispersion correction	-0.0190261	Eh
Final Single Point Energy	-1067.93348789	Eh
CPCM Dielectric	-0.10309832	Eh
Nuclear Repulsion	1288.9562904	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF139_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496895
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 )

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