/15H2O/15-agua/water CONF294

Title:	/15H2O/15-agua/water CONF294_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496785
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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 )

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF294_orca
O	0.737333	-1.359035	0.040505
H	-0.456817	-1.188355	-1.182043
H	-1.179283	2.067959	-1.763680
O	1.202666	-0.184895	3.654556
H	0.400744	0.360039	3.823030
O	-0.321747	2.665681	1.621189
H	-0.090348	3.597109	1.692979
H	1.586153	0.207985	2.856341
H	-1.043124	2.617436	0.947937
O	-1.119833	-1.047535	-1.894198
H	-0.686375	-1.364725	-2.714466
O	-0.661540	1.629698	-2.461475
H	-0.829100	0.677354	-2.299317
O	-2.204051	2.410094	-0.245675
H	-2.629508	1.514285	-0.177078
H	-2.923645	3.049135	-0.242914
O	-3.209661	-0.051987	-0.138505
H	-2.943532	-0.380563	0.745068
H	-2.618816	-0.492665	-0.768675
O	-0.140602	-2.170579	2.476742
H	-0.019743	-3.020369	2.912200
H	0.404983	-1.513173	2.981999
O	-1.120196	1.263515	3.855002
H	-1.688282	0.586399	3.449659
H	-0.884921	1.850357	3.108660
O	-2.489145	-0.821883	2.410323
H	-1.695157	-1.401842	2.434596
H	-3.176780	-1.310415	2.873499
O	0.341453	-1.628807	-4.166202
H	-0.003624	-0.946180	-4.749603
H	1.178488	-1.253297	-3.820799
O	2.736568	-2.629613	-1.269868
H	2.807474	-1.904948	-1.930162
H	2.265589	-3.325515	-1.740683
O	1.979856	1.676562	-1.851234
H	1.017652	1.720807	-2.061768
H	2.011317	1.493895	-0.893585
O	2.625321	-0.587234	-3.052193
H	2.416349	0.275558	-2.597662
H	3.368033	-0.409601	-3.637852
O	1.805577	1.004121	0.910299
H	1.056733	1.598253	1.115882
H	0.450665	-1.811983	0.859872
H	1.394617	0.162597	0.613657
H	1.470022	-1.889515	-0.349220

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	H45	0.984951
O1	H43	0.979134
H2	O10	0.983151
H3	O12	0.973164
O4	H8	0.968795
O4	H5	0.984081
O6	H9	0.987917
O6	H7	0.962423
O10	H11	0.980477
O12	H13	0.980475
O14	H16	0.962391
O14	H15	0.994079
O17	H18	0.979535
O17	H19	0.969747
O20	H21	0.962483
O20	H22	0.992537
O23	H25	0.978143
O23	H24	0.972374
O26	H27	0.983544
O26	H28	0.962308
O29	H31	0.980275
O29	H30	0.961985
O32	H34	0.963207
O32	H33	0.982932
O35	H37	0.975422
O35	H36	0.985961
O38	H40	0.962378
O38	H39	0.997335
O41	H42	0.977765
O41	H44	0.982368

Solvation input


CPCM Dielectric	-0.10304456Eh
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	-1144.34562833	Eh
Nuclear Repulsion	1452.10695168	Eh
Electronic Energy	-2596.45258002	Eh
One Electron Energy	-4474.31893282	Eh
Two Electron Energy	1877.86635280	Eh
Potential Energy	-2281.44026476	Eh
Kinetic Energy	1137.09463643	Eh
Virial Ratio	2.00637677

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13554	-0.20995	-1.34549
y	-0.64107	-0.25441	-0.89548
z	-0.24360	0.22657	-0.01703
μ [Debye]			4.10837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34562833	Eh
Dispersion correction	-0.02040486	Eh
Final Single Point Energy	-1144.21904558	Eh
CPCM Dielectric	-0.10304456	Eh
Nuclear Repulsion	1452.10695168	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF294_orca
O	0.737296	-1.359124	0.039867
H	-0.455847	-1.189193	-1.183868
H	-1.178353	2.068136	-1.765511
O	1.202898	-0.186022	3.656850
H	0.401594	0.360008	3.824687
O	-0.321620	2.665448	1.622452
H	-0.090496	3.596784	1.696314
H	1.586740	0.207861	2.859010
H	-1.040752	2.618513	0.946834
O	-1.120548	-1.049174	-1.894761
H	-0.686669	-1.364474	-2.715704
O	-0.663404	1.629179	-2.465083
H	-0.830571	0.677235	-2.300844
O	-2.202753	2.410565	-0.246350
H	-2.629898	1.515869	-0.176960
H	-2.921332	3.050982	-0.245678
O	-3.210823	-0.050406	-0.138699
H	-2.945295	-0.379861	0.744720
H	-2.620256	-0.492620	-0.768064
O	-0.140078	-2.170891	2.477276
H	-0.019953	-3.021602	2.911117
H	0.405499	-1.514943	2.983936
O	-1.121070	1.262361	3.856408
H	-1.689377	0.586417	3.448925
H	-0.884823	1.849822	3.110788
O	-2.489546	-0.821562	2.411180
H	-1.696548	-1.402633	2.434346
H	-3.177814	-1.309609	2.874270
O	0.340229	-1.628291	-4.168334
H	-0.004253	-0.944246	-4.750643
H	1.177042	-1.252739	-3.822326
O	2.740249	-2.628904	-1.268069
H	2.804408	-1.907290	-1.931767
H	2.274274	-3.331377	-1.733104
O	1.978346	1.677999	-1.852851
H	1.015895	1.719949	-2.063025
H	2.009468	1.497031	-0.894688
O	2.624991	-0.586903	-3.051889
H	2.415028	0.276874	-2.599872
H	3.366433	-0.409619	-3.639226
O	1.806873	1.004445	0.909050
H	1.058117	1.597470	1.118179
H	0.450437	-1.812412	0.859004
H	1.395117	0.162251	0.615150
H	1.472911	-1.887179	-0.347901

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	H45	0.985056
O1	H43	0.979154
H2	O10	0.983261
H3	O12	0.973271
O4	H8	0.969034
O4	H5	0.984076
O6	H9	0.987833
O6	H7	0.962424
O10	H11	0.980618
O12	H13	0.980366
O14	H16	0.962544
O14	H15	0.993856
O17	H18	0.979528
O17	H19	0.969754
O20	H21	0.962475
O20	H22	0.992283
O23	H25	0.978198
O23	H24	0.972582
O26	H27	0.983375
O26	H28	0.962473
O29	H31	0.980315
O29	H30	0.962117
O32	H34	0.962735
O32	H33	0.982516
O35	H37	0.975599
O35	H36	0.986025
O38	H40	0.962357
O38	H39	0.997253
O41	H42	0.977778
O41	H44	0.982451

Solvation input


CPCM Dielectric	-0.10314946Eh
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	-1144.34546927	Eh
Nuclear Repulsion	1451.70288231	Eh
Electronic Energy	-2596.04835157	Eh
One Electron Energy	-4473.51455837	Eh
Two Electron Energy	1877.46620680	Eh
Potential Energy	-2281.43584063	Eh
Kinetic Energy	1137.09037136	Eh
Virial Ratio	2.00638041

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13314	-0.21067	-1.34380
y	-0.64261	-0.25473	-0.89734
z	-0.23805	0.22733	-0.01073
μ [Debye]			4.10731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34546927	Eh
Dispersion correction	-0.02039126	Eh
Final Single Point Energy	-1144.21900182	Eh
CPCM Dielectric	-0.10314946	Eh
Nuclear Repulsion	1451.70288231	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF294_orca
O	0.738995	-1.359527	0.039168
H	-0.456139	-1.189869	-1.184895
H	-1.182022	2.067469	-1.772058
O	1.204261	-0.187200	3.661345
H	0.402104	0.357827	3.828201
O	-0.320351	2.665306	1.624085
H	-0.090758	3.596994	1.698147
H	1.586639	0.208019	2.863276
H	-1.040714	2.617844	0.949988
O	-1.121017	-1.050452	-1.895957
H	-0.686054	-1.367122	-2.715932
O	-0.664602	1.629011	-2.470176
H	-0.832521	0.677305	-2.306360
O	-2.200141	2.412290	-0.248073
H	-2.628748	1.518491	-0.179199
H	-2.917975	3.053704	-0.248248
O	-3.213347	-0.047916	-0.138903
H	-2.946222	-0.377715	0.743797
H	-2.623037	-0.490801	-0.767996
O	-0.139140	-2.171712	2.478313
H	-0.019140	-3.022986	2.911034
H	0.406935	-1.516799	2.985208
O	-1.121788	1.261359	3.858682
H	-1.689457	0.584407	3.451255
H	-0.886967	1.847987	3.111996
O	-2.490601	-0.820949	2.412577
H	-1.698085	-1.402216	2.436789
H	-3.179590	-1.308404	2.875499
O	0.337484	-1.626878	-4.171815
H	-0.006375	-0.941890	-4.753624
H	1.174146	-1.250747	-3.826186
O	2.746470	-2.631373	-1.265042
H	2.810044	-1.906844	-1.925141
H	2.281666	-3.333441	-1.730506
O	1.976562	1.679323	-1.854183
H	1.014333	1.721666	-2.065515
H	2.005159	1.497752	-0.895832
O	2.623526	-0.588077	-3.051412
H	2.413357	0.275513	-2.599302
H	3.363651	-0.409820	-3.640095
O	1.809286	1.004127	0.911038
H	1.060586	1.597633	1.118611
H	0.451604	-1.811706	0.858727
H	1.396542	0.164025	0.612418
H	1.473209	-1.889489	-0.348553

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	H45	0.985016
O1	H43	0.979151
H2	O10	0.983417
H3	O12	0.973313
O4	H8	0.969188
O4	H5	0.984048
O6	H9	0.987716
O6	H7	0.962414
O10	H11	0.980730
O12	H13	0.980192
O14	H16	0.962651
O14	H15	0.993642
O17	H18	0.979430
O17	H19	0.969727
O20	H21	0.962453
O20	H22	0.991994
O23	H25	0.978168
O23	H24	0.972887
O26	H27	0.983127
O26	H28	0.962608
O29	H31	0.980274
O29	H30	0.962263
O32	H34	0.962081
O32	H33	0.982199
O35	H37	0.975819
O35	H36	0.986072
O38	H40	0.962345
O38	H39	0.997177
O41	H42	0.977695
O41	H44	0.982498

Solvation input


CPCM Dielectric	-0.10329219Eh
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	-1144.34535902	Eh
Nuclear Repulsion	1450.96146494	Eh
Electronic Energy	-2595.30682396	Eh
One Electron Energy	-4472.02180159	Eh
Two Electron Energy	1876.71497763	Eh
Potential Energy	-2281.43110598	Eh
Kinetic Energy	1137.08574696	Eh
Virial Ratio	2.00638440

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14452	-0.21320	-1.35771
y	-0.63915	-0.25482	-0.89396
z	-0.24454	0.22639	-0.01815
μ [Debye]			4.13219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34535902	Eh
Dispersion correction	-0.02036909	Eh
Final Single Point Energy	-1144.21907902	Eh
CPCM Dielectric	-0.10329219	Eh
Nuclear Repulsion	1450.96146494	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF294_orca
O	0.740472	-1.359360	0.038779
H	-0.455550	-1.192361	-1.187688
H	-1.183505	2.066760	-1.777688
O	1.205170	-0.188860	3.666533
H	0.402934	0.356164	3.832445
O	-0.320711	2.664971	1.627431
H	-0.089366	3.596231	1.701505
H	1.587305	0.206622	2.868603
H	-1.039178	2.618909	0.951426
O	-1.121966	-1.052291	-1.897103
H	-0.687798	-1.367072	-2.718241
O	-0.668544	1.628590	-2.477770
H	-0.834823	0.677004	-2.312422
O	-2.196904	2.415040	-0.251270
H	-2.625552	1.521616	-0.180449
H	-2.914797	3.056298	-0.251025
O	-3.216167	-0.044473	-0.139453
H	-2.950030	-0.374836	0.743144
H	-2.625357	-0.488414	-0.767173
O	-0.138388	-2.173470	2.478686
H	-0.018144	-3.024698	2.911381
H	0.406180	-1.518345	2.986479
O	-1.123291	1.258905	3.861891
H	-1.690600	0.582574	3.452679
H	-0.887713	1.845915	3.115867
O	-2.492034	-0.820340	2.413977
H	-1.699704	-1.401508	2.437408
H	-3.180565	-1.307681	2.877619
O	0.333992	-1.624632	-4.176238
H	-0.008751	-0.938486	-4.757436
H	1.170929	-1.249304	-3.830754
O	2.754438	-2.630542	-1.260277
H	2.818239	-1.910118	-1.924426
H	2.291858	-3.337436	-1.720699
O	1.972694	1.681160	-1.858097
H	1.010187	1.722471	-2.068121
H	2.002441	1.498997	-0.899946
O	2.621076	-0.589229	-3.052080
H	2.411052	0.273529	-2.598785
H	3.361478	-0.409920	-3.640067
O	1.811183	1.006743	0.909412
H	1.060346	1.596751	1.118558
H	0.452837	-1.811695	0.858055
H	1.401074	0.162873	0.618029
H	1.475333	-1.888938	-0.347542

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	H45	0.984742
O1	H43	0.979058
H2	O10	0.983361
H3	O12	0.973290
O4	H8	0.969085
O4	H5	0.983951
O6	H9	0.987572
O6	H7	0.962420
O10	H11	0.980743
O12	H13	0.980053
O14	H16	0.962591
O14	H15	0.993459
O17	H18	0.979258
O17	H19	0.969625
O20	H21	0.962431
O20	H22	0.991764
O23	H25	0.978074
O23	H24	0.972994
O26	H27	0.982900
O26	H28	0.962570
O29	H31	0.980150
O29	H30	0.962320
O32	H34	0.962116
O32	H33	0.981924
O35	H37	0.975767
O35	H36	0.986020
O38	H40	0.962328
O38	H39	0.996964
O41	H42	0.977552
O41	H44	0.982451

Solvation input


CPCM Dielectric	-0.10347955Eh
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	-1144.34513849	Eh
Nuclear Repulsion	1450.09428518	Eh
Electronic Energy	-2594.43942367	Eh
One Electron Energy	-4470.28381872	Eh
Two Electron Energy	1875.84439505	Eh
Potential Energy	-2281.42875861	Eh
Kinetic Energy	1137.08362012	Eh
Virial Ratio	2.00638609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13307	-0.21471	-1.34778
y	-0.65134	-0.25576	-0.90710
z	-0.23149	0.22836	-0.00313
μ [Debye]			4.12943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34513849	Eh
Dispersion correction	-0.02034153	Eh
Final Single Point Energy	-1144.21909861	Eh
CPCM Dielectric	-0.10347955	Eh
Nuclear Repulsion	1450.09428518	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF294_orca
O	0.740472	-1.359360	0.038779
H	-0.455550	-1.192361	-1.187688
H	-1.183505	2.066760	-1.777688
O	1.205170	-0.188860	3.666533
H	0.402934	0.356164	3.832445
O	-0.320711	2.664971	1.627431
H	-0.089366	3.596231	1.701505
H	1.587305	0.206622	2.868603
H	-1.039178	2.618909	0.951426
O	-1.121966	-1.052291	-1.897103
H	-0.687798	-1.367072	-2.718241
O	-0.668544	1.628590	-2.477770
H	-0.834823	0.677004	-2.312422
O	-2.196904	2.415040	-0.251270
H	-2.625552	1.521616	-0.180449
H	-2.914797	3.056298	-0.251025
O	-3.216167	-0.044473	-0.139453
H	-2.950030	-0.374836	0.743144
H	-2.625357	-0.488414	-0.767173
O	-0.138388	-2.173470	2.478686
H	-0.018144	-3.024698	2.911381
H	0.406180	-1.518345	2.986479
O	-1.123291	1.258905	3.861891
H	-1.690600	0.582574	3.452679
H	-0.887713	1.845915	3.115867
O	-2.492034	-0.820340	2.413977
H	-1.699704	-1.401508	2.437408
H	-3.180565	-1.307681	2.877619
O	0.333992	-1.624632	-4.176238
H	-0.008751	-0.938486	-4.757436
H	1.170929	-1.249304	-3.830754
O	2.754438	-2.630542	-1.260277
H	2.818239	-1.910118	-1.924426
H	2.291858	-3.337436	-1.720699
O	1.972694	1.681160	-1.858097
H	1.010187	1.722471	-2.068121
H	2.002441	1.498997	-0.899946
O	2.621076	-0.589229	-3.052080
H	2.411052	0.273529	-2.598785
H	3.361478	-0.409920	-3.640067
O	1.811183	1.006743	0.909412
H	1.060346	1.596751	1.118558
H	0.452837	-1.811695	0.858055
H	1.401074	0.162873	0.618029
H	1.475333	-1.888938	-0.347542

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	H45	0.984742
O1	H43	0.979058
H2	O10	0.983361
H3	O12	0.973290
O4	H8	0.969085
O4	H5	0.983951
O6	H9	0.987572
O6	H7	0.962420
O10	H11	0.980743
O12	H13	0.980053
O14	H16	0.962591
O14	H15	0.993459
O17	H18	0.979258
O17	H19	0.969625
O20	H21	0.962431
O20	H22	0.991764
O23	H25	0.978074
O23	H24	0.972994
O26	H27	0.982900
O26	H28	0.962570
O29	H31	0.980150
O29	H30	0.962320
O32	H34	0.962116
O32	H33	0.981924
O35	H37	0.975767
O35	H36	0.986020
O38	H40	0.962328
O38	H39	0.996964
O41	H42	0.977552
O41	H44	0.982451

Solvation input


CPCM Dielectric	-0.10344201Eh
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	-1144.34515783	Eh
Nuclear Repulsion	1450.09428518	Eh
Electronic Energy	-2594.43944301	Eh
One Electron Energy	-4470.28600765	Eh
Two Electron Energy	1875.84656464	Eh
Potential Energy	-2281.43103951	Eh
Kinetic Energy	1137.08588168	Eh
Virial Ratio	2.00638411

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13307	-0.21607	-1.34914
y	-0.65134	-0.25573	-0.90707
z	-0.23149	0.22820	-0.00329
μ [Debye]			4.13226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34515783	Eh
Dispersion correction	-0.02034153	Eh
Final Single Point Energy	-1144.21911795	Eh
CPCM Dielectric	-0.10344201	Eh
Nuclear Repulsion	1450.09428518	Eh

Report data

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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