/15H2O/15-agua/water CONF394

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF394_orca
O	0.020822	-1.393689	2.759405
H	-3.408566	2.585461	-1.182100
H	1.386555	1.713712	-3.313474
O	0.659482	2.544591	1.768460
H	0.320355	2.818135	0.886063
O	-2.181000	-0.422214	-2.072123
H	-1.229509	-0.458835	-1.836129
H	-0.099896	2.139183	2.221484
H	-2.446118	0.472610	-1.782208
O	-2.686521	2.029800	-0.872827
H	-3.010020	1.605469	-0.035457
O	1.651484	1.614989	-2.393163
H	1.190083	0.800543	-2.079389
O	-0.193372	3.228751	-0.729567
H	-1.070650	2.804415	-0.803421
H	0.392629	2.719049	-1.311076
O	-2.925727	-1.780394	0.085760
H	-2.697943	-1.325697	-0.768361
H	-3.674653	-2.350356	-0.116166
O	-0.667362	-3.146681	0.896946
H	0.024995	-3.075960	0.222579
H	-1.454559	-2.697020	0.524958
O	-3.509073	0.709597	1.294015
H	-3.394843	-0.195451	0.948296
H	-2.783076	0.813378	1.942894
O	3.615569	-1.358941	-0.185428
H	3.828077	-0.787465	-0.952787
H	3.027223	-0.803346	0.357385
O	4.158815	0.421355	-2.248976
H	3.301349	0.885751	-2.332013
H	4.722209	1.041068	-1.776882
O	1.593552	0.105875	1.103092
H	1.359435	1.035703	1.339703
H	1.116650	-0.449925	1.753856
O	1.601449	-2.944559	-1.029038
H	1.853954	-3.451116	-1.805905
H	2.413842	-2.459951	-0.741742
O	-1.374498	0.950995	3.005091
H	-0.921058	0.081581	2.980437
H	-1.601627	1.098009	3.928721
O	0.421504	-0.480670	-1.275736
H	0.793534	-1.380904	-1.385675
H	0.421206	-1.848616	3.506689
H	0.713405	-0.227591	-0.366498
H	-0.242698	-2.095378	2.106243

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	0.994199
O1	H43	0.962133
H2	O10	0.962163
H3	O12	0.962760
O4	H5	0.984103
O4	H8	0.972749
O6	H9	0.977266
O6	H7	0.981004
O10	H11	0.992923
O12	H13	0.987252
O14	H15	0.977309
O14	H16	0.970230
O17	H18	0.994061
O17	H19	0.962560
O20	H21	0.969087
O20	H22	0.979923
O23	H25	0.979227
O23	H24	0.975542
O26	H28	0.974414
O26	H27	0.980094
O29	H31	0.961421
O29	H30	0.978676
O32	H33	0.987611
O32	H34	0.979716
O35	H37	0.988618
O35	H36	0.961187
O38	H40	0.962441
O38	H39	0.980865
O41	H42	0.980262
O41	H44	0.987911

Solvation input


CPCM Dielectric	-0.09951908Eh
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	-1144.34444344	Eh
Nuclear Repulsion	1457.13836690	Eh
Electronic Energy	-2601.48281034	Eh
One Electron Energy	-4484.41893359	Eh
Two Electron Energy	1882.93612326	Eh
Potential Energy	-2281.43515431	Eh
Kinetic Energy	1137.09071088	Eh
Virial Ratio	2.00637920

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28180	-0.25039	-1.53219
y	-0.95817	-0.26105	-1.21922
z	-0.06808	0.13667	0.06859
μ [Debye]			4.98012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34444344	Eh
Dispersion correction	-0.02034029	Eh
Final Single Point Energy	-1144.21702883	Eh
CPCM Dielectric	-0.09951908	Eh
Nuclear Repulsion	1457.1383669	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF394_orca
O	0.021884	-1.393345	2.758700
H	-3.407976	2.585509	-1.183106
H	1.385821	1.712779	-3.314837
O	0.659589	2.546611	1.769557
H	0.321094	2.819052	0.886788
O	-2.181805	-0.423685	-2.073723
H	-1.230733	-0.459358	-1.837228
H	-0.099268	2.139754	2.221864
H	-2.447141	0.470926	-1.783472
O	-2.685994	2.029840	-0.873201
H	-3.010154	1.605519	-0.036192
O	1.651190	1.615887	-2.394429
H	1.193329	0.799671	-2.080011
O	-0.193854	3.230383	-0.729565
H	-1.070510	2.804559	-0.803276
H	0.392057	2.719872	-1.310580
O	-2.927384	-1.781873	0.085874
H	-2.702128	-1.325518	-0.767504
H	-3.676552	-2.351642	-0.115793
O	-0.668844	-3.148331	0.898200
H	0.021694	-3.076844	0.222297
H	-1.457324	-2.700597	0.526706
O	-3.509721	0.710189	1.294284
H	-3.395924	-0.195022	0.948908
H	-2.783433	0.813445	1.943048
O	3.618126	-1.359701	-0.185529
H	3.829207	-0.787826	-0.952856
H	3.030125	-0.803732	0.357355
O	4.158359	0.420617	-2.250778
H	3.301940	0.887373	-2.330353
H	4.725877	1.042057	-1.784415
O	1.595746	0.106835	1.104959
H	1.361326	1.036224	1.342450
H	1.118042	-0.449835	1.754512
O	1.603113	-2.945842	-1.030353
H	1.858398	-3.439579	-1.815841
H	2.414903	-2.468412	-0.729446
O	-1.375475	0.950958	3.005464
H	-0.921603	0.081813	2.981035
H	-1.602305	1.097573	3.929264
O	0.422093	-0.479398	-1.275234
H	0.791865	-1.380187	-1.385407
H	0.420024	-1.849265	3.506552
H	0.713717	-0.227611	-0.365804
H	-0.245986	-2.094597	2.107010

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	H43	0.962113
O1	H45	0.994087
H2	O10	0.962324
H3	O12	0.962787
O4	H5	0.983913
O4	H8	0.972614
O6	H9	0.977230
O6	H7	0.980684
O10	H11	0.992830
O12	H13	0.987271
O14	H15	0.977387
O14	H16	0.970305
O17	H18	0.993607
O17	H19	0.962579
O20	H21	0.968916
O20	H22	0.979885
O23	H25	0.979311
O23	H24	0.975521
O26	H28	0.974459
O26	H27	0.979993
O29	H31	0.962164
O29	H30	0.978594
O32	H33	0.987481
O32	H34	0.979797
O35	H37	0.988680
O35	H36	0.962257
O38	H40	0.962473
O38	H39	0.980821
O41	H42	0.979944
O41	H44	0.987676

Solvation input


CPCM Dielectric	-0.09956997Eh
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	-1144.34430916	Eh
Nuclear Repulsion	1456.60056629	Eh
Electronic Energy	-2600.94487544	Eh
One Electron Energy	-4483.34549931	Eh
Two Electron Energy	1882.40062387	Eh
Potential Energy	-2281.43021729	Eh
Kinetic Energy	1137.08590813	Eh
Virial Ratio	2.00638334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28654	-0.25348	-1.54002
y	-0.95903	-0.26381	-1.22285
z	-0.06391	0.13721	0.07329
μ [Debye]			5.00185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34430916	Eh
Dispersion correction	-0.02032361	Eh
Final Single Point Energy	-1144.21705808	Eh
CPCM Dielectric	-0.09956997	Eh
Nuclear Repulsion	1456.60056629	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF394_orca
O	0.021629	-1.393487	2.758407
H	-3.407284	2.585359	-1.183929
H	1.386262	1.713130	-3.315049
O	0.659767	2.548115	1.771109
H	0.321822	2.820506	0.888283
O	-2.183079	-0.425256	-2.075142
H	-1.232354	-0.461307	-1.838197
H	-0.099161	2.141191	2.222999
H	-2.447546	0.469506	-1.784821
O	-2.685276	2.029747	-0.873771
H	-3.009478	1.605872	-0.036672
O	1.651953	1.615005	-2.394837
H	1.191040	0.800568	-2.080293
O	-0.193784	3.231573	-0.729157
H	-1.070482	2.805721	-0.803196
H	0.391451	2.720411	-1.310336
O	-2.930589	-1.782618	0.086392
H	-2.702650	-1.329069	-0.767326
H	-3.679316	-2.352664	-0.116175
O	-0.672429	-3.150169	0.899609
H	0.017571	-3.079083	0.223309
H	-1.460212	-2.701317	0.528170
O	-3.510671	0.711302	1.294526
H	-3.397778	-0.194120	0.949628
H	-2.784193	0.813804	1.943298
O	3.621521	-1.359891	-0.183043
H	3.833515	-0.787612	-0.949810
H	3.032842	-0.803641	0.358663
O	4.159624	0.419193	-2.252114
H	3.303176	0.885642	-2.332746
H	4.727207	1.043729	-1.789314
O	1.597601	0.107290	1.107404
H	1.363064	1.036666	1.344042
H	1.118768	-0.449055	1.756494
O	1.606453	-2.949074	-1.027962
H	1.855177	-3.435862	-1.820489
H	2.417108	-2.463439	-0.739150
O	-1.376616	0.950910	3.005717
H	-0.922992	0.081689	2.981083
H	-1.603167	1.096938	3.929708
O	0.422961	-0.480286	-1.274135
H	0.794848	-1.380137	-1.383338
H	0.418939	-1.848940	3.506977
H	0.714676	-0.226429	-0.365564
H	-0.244493	-2.095168	2.106706

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	H43	0.962107
O1	H45	0.993927
H2	O10	0.962392
H3	O12	0.962814
O4	H5	0.983761
O4	H8	0.972504
O6	H9	0.977153
O6	H7	0.980470
O10	H11	0.992729
O12	H13	0.987262
O14	H15	0.977462
O14	H16	0.970338
O17	H18	0.993226
O17	H19	0.962589
O20	H21	0.968780
O20	H22	0.979815
O23	H25	0.979378
O23	H24	0.975443
O26	H28	0.974373
O26	H27	0.979988
O29	H31	0.962486
O29	H30	0.978560
O32	H33	0.987292
O32	H34	0.979856
O35	H37	0.988137
O35	H36	0.962770
O38	H40	0.962501
O38	H39	0.980779
O41	H42	0.979774
O41	H44	0.987442

Solvation input


CPCM Dielectric	-0.09981093Eh
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	-1144.34415091	Eh
Nuclear Repulsion	1456.00495563	Eh
Electronic Energy	-2600.34910654	Eh
One Electron Energy	-4482.14201530	Eh
Two Electron Energy	1881.79290876	Eh
Potential Energy	-2281.42859009	Eh
Kinetic Energy	1137.08443918	Eh
Virial Ratio	2.00638450

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29163	-0.25830	-1.54993
y	-0.94208	-0.26447	-1.20656
z	-0.08578	0.13912	0.05334
μ [Debye]			4.99443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34415091	Eh
Dispersion correction	-0.02030573	Eh
Final Single Point Energy	-1144.21707468	Eh
CPCM Dielectric	-0.09981093	Eh
Nuclear Repulsion	1456.00495563	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF394_orca
O	0.021629	-1.393487	2.758407
H	-3.407284	2.585359	-1.183929
H	1.386262	1.713130	-3.315049
O	0.659767	2.548115	1.771109
H	0.321822	2.820506	0.888283
O	-2.183079	-0.425256	-2.075142
H	-1.232354	-0.461307	-1.838197
H	-0.099161	2.141191	2.222999
H	-2.447546	0.469506	-1.784821
O	-2.685276	2.029747	-0.873771
H	-3.009478	1.605872	-0.036672
O	1.651953	1.615005	-2.394837
H	1.191040	0.800568	-2.080293
O	-0.193784	3.231573	-0.729157
H	-1.070482	2.805721	-0.803196
H	0.391451	2.720411	-1.310336
O	-2.930589	-1.782618	0.086392
H	-2.702650	-1.329069	-0.767326
H	-3.679316	-2.352664	-0.116175
O	-0.672429	-3.150169	0.899609
H	0.017571	-3.079083	0.223309
H	-1.460212	-2.701317	0.528170
O	-3.510671	0.711302	1.294526
H	-3.397778	-0.194120	0.949628
H	-2.784193	0.813804	1.943298
O	3.621521	-1.359891	-0.183043
H	3.833515	-0.787612	-0.949810
H	3.032842	-0.803641	0.358663
O	4.159624	0.419193	-2.252114
H	3.303176	0.885642	-2.332746
H	4.727207	1.043729	-1.789314
O	1.597601	0.107290	1.107404
H	1.363064	1.036666	1.344042
H	1.118768	-0.449055	1.756494
O	1.606453	-2.949074	-1.027962
H	1.855177	-3.435862	-1.820489
H	2.417108	-2.463439	-0.739150
O	-1.376616	0.950910	3.005717
H	-0.922992	0.081689	2.981083
H	-1.603167	1.096938	3.929708
O	0.422961	-0.480286	-1.274135
H	0.794848	-1.380137	-1.383338
H	0.418939	-1.848940	3.506977
H	0.714676	-0.226429	-0.365564
H	-0.244493	-2.095168	2.106706

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	H43	0.962107
O1	H45	0.993927
H2	O10	0.962392
H3	O12	0.962814
O4	H5	0.983761
O4	H8	0.972504
O6	H9	0.977153
O6	H7	0.980470
O10	H11	0.992729
O12	H13	0.987262
O14	H15	0.977462
O14	H16	0.970338
O17	H18	0.993226
O17	H19	0.962589
O20	H21	0.968780
O20	H22	0.979815
O23	H25	0.979378
O23	H24	0.975443
O26	H28	0.974373
O26	H27	0.979988
O29	H31	0.962486
O29	H30	0.978560
O32	H33	0.987292
O32	H34	0.979856
O35	H37	0.988137
O35	H36	0.962770
O38	H40	0.962501
O38	H39	0.980779
O41	H42	0.979774
O41	H44	0.987442

Solvation input


CPCM Dielectric	-0.09980972Eh
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	-1144.34416578	Eh
Nuclear Repulsion	1456.00495563	Eh
Electronic Energy	-2600.34912142	Eh
One Electron Energy	-4482.14264397	Eh
Two Electron Energy	1881.79352255	Eh
Potential Energy	-2281.42940896	Eh
Kinetic Energy	1137.08524317	Eh
Virial Ratio	2.00638380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29163	-0.25848	-1.55011
y	-0.94208	-0.26460	-1.20668
z	-0.08578	0.13932	0.05354
μ [Debye]			4.99500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34416578	Eh
Dispersion correction	-0.02030573	Eh
Final Single Point Energy	-1144.21708956	Eh
CPCM Dielectric	-0.09980972	Eh
Nuclear Repulsion	1456.00495563	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF394_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496799
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 )

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