/15H2O/14H2O/water CONF358

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF358_orca
O	2.043335	1.780939	2.056602
H	-1.226379	-3.295943	1.832303
H	-0.543437	0.963859	-4.587413
O	0.460014	0.217797	3.816733
H	0.168862	0.391802	4.716953
O	-1.247719	2.230703	-1.902247
H	-1.851411	2.980691	-1.890446
H	-0.356681	0.165499	3.276865
H	-1.825149	1.417677	-1.848306
O	-0.764295	-2.586970	1.374713
H	0.113641	-2.497052	1.822901
O	-0.049840	1.734166	-4.290069
H	-0.478877	1.981313	-3.438548
O	1.544195	-2.149783	2.682395
H	1.216840	-1.410343	3.224865
H	2.165816	-1.720876	2.060470
O	-2.667479	0.008314	-1.737742
H	-2.013543	-0.710667	-1.599031
H	-3.174556	0.061777	-0.901637
O	3.159395	-0.680995	0.971971
H	2.682935	-0.681860	0.110411
H	4.066734	-0.933396	0.775783
O	-0.826525	-2.021650	-1.398475
H	-0.880087	-2.294143	-0.465758
H	0.032787	-1.560780	-1.450197
O	1.544122	-0.552473	-1.194755
H	1.853558	-0.112918	-2.022519
H	1.001421	0.118928	-0.723057
O	-1.608994	-0.049062	1.981788
H	-1.405341	-0.991023	1.790701
H	-1.070099	0.442152	1.318584
O	-4.009104	0.138362	0.681610
H	-4.391640	-0.741929	0.747075
H	-3.194382	0.090073	1.228580
O	2.308896	0.667369	-3.473191
H	2.840640	1.417820	-3.190761
H	1.463915	1.065103	-3.786653
O	0.064260	1.187621	0.257968
H	0.740818	1.627113	0.816145
H	1.534059	1.363731	2.774929
H	-0.308599	1.821759	-0.382835
H	2.581060	1.049946	1.709414

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	0.971616
O1	H40	0.974381
H2	O10	0.962057
H3	O12	0.961990
O4	H5	0.962000
O4	H8	0.980400
O6	H9	0.998672
O6	H7	0.962842
O10	H11	0.989813
O12	H13	0.985009
O14	H16	0.978348
O14	H15	0.973759
O17	H18	0.981737
O17	H19	0.979315
O20	H21	0.984531
O20	H22	0.962008
O23	H25	0.976470
O23	H24	0.973182
O26	H27	0.986992
O26	H28	0.983770
O29	H30	0.982486
O29	H31	0.985667
O32	H34	0.982487
O32	H33	0.962046
O35	H36	0.962130
O35	H37	0.985111
O38	H39	0.981043
O38	H41	0.975594

Solvation input


CPCM Dielectric	-0.09454649Eh
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	-1068.05134851	Eh
Nuclear Repulsion	1284.98747032	Eh
Electronic Energy	-2353.03881883	Eh
One Electron Energy	-4035.29897449	Eh
Two Electron Energy	1682.26015566	Eh
Potential Energy	-2129.33774205	Eh
Kinetic Energy	1061.28639354	Eh
Virial Ratio	2.00637430

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13119	0.13454	0.00335
y	0.13288	0.19221	0.32509
z	1.88464	0.24128	2.12593
μ [Debye]			5.46649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05134851	Eh
Dispersion correction	-0.01860652	Eh
Final Single Point Energy	-1067.93399793	Eh
CPCM Dielectric	-0.09454649	Eh
Nuclear Repulsion	1284.98747032	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF358_orca
O	2.044258	1.780777	2.055224
H	-1.225292	-3.297868	1.831878
H	-0.538886	0.973304	-4.599302
O	0.460087	0.219865	3.816132
H	0.170512	0.393035	4.717131
O	-1.249395	2.231355	-1.900810
H	-1.853445	2.980838	-1.888670
H	-0.357300	0.165582	3.278364
H	-1.825689	1.417709	-1.851448
O	-0.764133	-2.586842	1.376390
H	0.113538	-2.497811	1.826137
O	-0.045481	1.738394	-4.286619
H	-0.484498	1.976783	-3.439638
O	1.544913	-2.149243	2.683543
H	1.217512	-1.408687	3.224301
H	2.164794	-1.720981	2.059552
O	-2.666335	0.008609	-1.735707
H	-2.013100	-0.711802	-1.598383
H	-3.172128	0.060062	-0.898345
O	3.159992	-0.681329	0.971880
H	2.681942	-0.681379	0.111188
H	4.066673	-0.934454	0.774012
O	-0.825647	-2.023586	-1.398828
H	-0.878226	-2.294316	-0.465567
H	0.031970	-1.559635	-1.450738
O	1.544368	-0.555254	-1.194211
H	1.853350	-0.113826	-2.021182
H	0.999252	0.115631	-0.723991
O	-1.611019	-0.048686	1.981714
H	-1.405152	-0.990401	1.791289
H	-1.069853	0.443560	1.321199
O	-4.011835	0.138895	0.682198
H	-4.393523	-0.741819	0.747487
H	-3.196912	0.091056	1.227879
O	2.310083	0.667421	-3.472572
H	2.842163	1.417657	-3.190439
H	1.465917	1.065873	-3.787744
O	0.063134	1.185579	0.257782
H	0.740397	1.624705	0.815233
H	1.535815	1.365131	2.774757
H	-0.309892	1.820125	-0.382868
H	2.580209	1.048620	1.707960

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	0.971540
O1	H40	0.974168
H2	O10	0.962130
H3	O12	0.962591
O4	H5	0.962102
O4	H8	0.979930
O6	H9	0.998284
O6	H7	0.962678
O10	H11	0.990205
O12	H13	0.983332
O14	H16	0.978277
O14	H15	0.973670
O17	H18	0.982123
O17	H19	0.979617
O20	H21	0.984542
O20	H22	0.961922
O23	H25	0.976449
O23	H24	0.973157
O26	H27	0.987021
O26	H28	0.984045
O29	H30	0.982583
O29	H31	0.985620
O32	H34	0.981914
O32	H33	0.962084
O35	H36	0.962061
O35	H37	0.985248
O38	H39	0.980953
O38	H41	0.975822

Solvation input


CPCM Dielectric	-0.09456178Eh
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	-1068.05133686	Eh
Nuclear Repulsion	1284.88868854	Eh
Electronic Energy	-2352.94002540	Eh
One Electron Energy	-4035.10666024	Eh
Two Electron Energy	1682.16663484	Eh
Potential Energy	-2129.33991884	Eh
Kinetic Energy	1061.28858198	Eh
Virial Ratio	2.00637221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13803	0.13452	-0.00351
y	0.12883	0.19286	0.32170
z	1.86268	0.23819	2.10087
μ [Debye]			5.40223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05133686	Eh
Dispersion correction	-0.01860221	Eh
Final Single Point Energy	-1067.93401792	Eh
CPCM Dielectric	-0.09456178	Eh
Nuclear Repulsion	1284.88868854	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF358_orca
O	2.044258	1.780777	2.055224
H	-1.225292	-3.297868	1.831878
H	-0.538886	0.973304	-4.599302
O	0.460087	0.219865	3.816132
H	0.170512	0.393035	4.717131
O	-1.249395	2.231355	-1.900810
H	-1.853445	2.980838	-1.888670
H	-0.357300	0.165582	3.278364
H	-1.825689	1.417709	-1.851448
O	-0.764133	-2.586842	1.376390
H	0.113538	-2.497811	1.826137
O	-0.045481	1.738394	-4.286619
H	-0.484498	1.976783	-3.439638
O	1.544913	-2.149243	2.683543
H	1.217512	-1.408687	3.224301
H	2.164794	-1.720981	2.059552
O	-2.666335	0.008609	-1.735707
H	-2.013100	-0.711802	-1.598383
H	-3.172128	0.060062	-0.898345
O	3.159992	-0.681329	0.971880
H	2.681942	-0.681379	0.111188
H	4.066673	-0.934454	0.774012
O	-0.825647	-2.023586	-1.398828
H	-0.878226	-2.294316	-0.465567
H	0.031970	-1.559635	-1.450738
O	1.544368	-0.555254	-1.194211
H	1.853350	-0.113826	-2.021182
H	0.999252	0.115631	-0.723991
O	-1.611019	-0.048686	1.981714
H	-1.405152	-0.990401	1.791289
H	-1.069853	0.443560	1.321199
O	-4.011835	0.138895	0.682198
H	-4.393523	-0.741819	0.747487
H	-3.196912	0.091056	1.227879
O	2.310083	0.667421	-3.472572
H	2.842163	1.417657	-3.190439
H	1.465917	1.065873	-3.787744
O	0.063134	1.185579	0.257782
H	0.740397	1.624705	0.815233
H	1.535815	1.365131	2.774757
H	-0.309892	1.820125	-0.382868
H	2.580209	1.048620	1.707960

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	0.971540
O1	H40	0.974168
H2	O10	0.962130
H3	O12	0.962591
O4	H5	0.962102
O4	H8	0.979930
O6	H9	0.998284
O6	H7	0.962678
O10	H11	0.990205
O12	H13	0.983332
O14	H16	0.978277
O14	H15	0.973670
O17	H18	0.982123
O17	H19	0.979617
O20	H21	0.984542
O20	H22	0.961922
O23	H25	0.976449
O23	H24	0.973157
O26	H27	0.987021
O26	H28	0.984045
O29	H30	0.982583
O29	H31	0.985620
O32	H34	0.981914
O32	H33	0.962084
O35	H36	0.962061
O35	H37	0.985248
O38	H39	0.980953
O38	H41	0.975822

Solvation input


CPCM Dielectric	-0.09456199Eh
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	-1068.05134048	Eh
Nuclear Repulsion	1284.88868854	Eh
Electronic Energy	-2352.94002903	Eh
One Electron Energy	-4035.10668489	Eh
Two Electron Energy	1682.16665586	Eh
Potential Energy	-2129.34011476	Eh
Kinetic Energy	1061.28877428	Eh
Virial Ratio	2.00637203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13803	0.13462	-0.00341
y	0.12883	0.19294	0.32178
z	1.86268	0.23827	2.10094
μ [Debye]			5.40245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05134048	Eh
Dispersion correction	-0.01860221	Eh
Final Single Point Energy	-1067.93402154	Eh
CPCM Dielectric	-0.09456199	Eh
Nuclear Repulsion	1284.88868854	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF358_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496953
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 )

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