pyridate_CONF37_water

Title:	pyridate_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375520
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF37_water
Cl	-6.254033	-1.909417	-0.906722
S	0.913475	-2.087980	1.121011
O	-1.277986	-1.790582	-0.073233
O	-1.140439	-0.550430	1.801149
N	-3.554376	0.773317	-1.220475
N	-4.697753	0.127605	-1.214281
C	3.738038	1.680810	1.340641
C	4.705989	1.928594	0.189363
C	3.218654	0.249991	1.422220
C	6.000736	1.129673	0.273196
C	2.072448	0.118502	2.413948
C	6.991667	1.485092	-0.828168
C	1.581852	-1.303581	2.620595
C	8.288511	0.696370	-0.733081
C	-0.650462	-1.331495	1.039179
C	-2.430373	-1.157912	-0.451116
C	-2.424323	0.181423	-0.870182
C	-1.197423	0.997333	-0.921659
C	-0.039146	0.516449	-1.531056
C	-1.199277	2.274540	-0.364126
C	-3.606555	-1.851821	-0.449103
C	1.101284	1.304651	-1.577877
C	-0.055649	3.056359	-0.409358
C	1.096710	2.573244	-1.015534
C	-4.722478	-1.133087	-0.862099
H	2.885835	2.359033	1.234877
H	4.219267	1.947796	2.287345
H	4.949709	2.995353	0.156384
H	4.203082	1.705211	-0.758718
H	4.025594	-0.430797	1.708786
H	2.885260	-0.069592	0.429391
H	5.784614	0.057692	0.226487
H	6.468505	1.301835	1.249176
H	2.394762	0.481492	3.394821
H	1.244055	0.762888	2.109355
H	6.528338	1.310903	-1.804110
H	7.211944	2.556083	-0.784940
H	2.402942	-1.958873	2.917458
H	0.826889	-1.365731	3.403703
H	8.986086	0.969639	-1.525812
H	8.107155	-0.377317	-0.811189
H	8.789903	0.874516	0.220338
H	-0.027779	-0.460288	-1.996271
H	-2.091965	2.651602	0.117331
H	-3.663694	-2.885231	-0.136084
H	1.993218	0.927118	-2.060091
H	-0.064098	4.044521	0.030670
H	1.989088	3.184495	-1.051437

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.717655
S2	C13	1.819550
S2	C15	1.739214
O3	C15	1.357206
O3	C16	1.367868
O4	C15	1.196135
N5	N6	1.313123
N5	C17	1.322900
N6	C25	1.309194
C7	C8	1.524391
C7	H27	1.095039
C7	H26	1.094268
C7	C9	1.524355
C8	C10	1.523704
C8	H28	1.094743
C8	H29	1.096208
C9	H31	1.094986
C9	H30	1.093958
C9	C11	1.521382
C10	H33	1.095894
C10	C12	1.523571
C10	H32	1.094547
C11	H34	1.094422
C11	C13	1.518456
C11	H35	1.092815
C12	H36	1.094294
C12	H37	1.094263
C12	C14	1.520831
C13	H39	1.089537
C13	H38	1.091661
C14	H40	1.090738
C14	H41	1.091693
C14	H42	1.091851
C16	C21	1.365620
C16	C17	1.403378
C17	C18	1.474328
C18	C19	1.394353
C18	C20	1.393594
C19	C22	1.387096
C19	H43	1.081929
C20	H44	1.082067
C20	C23	1.386063
C21	C25	1.390118
C21	H45	1.081287
C22	C24	1.387652
C22	H46	1.081946
C23	H47	1.081739
C23	C24	1.388805
C24	H48	1.082245

Solvation input


CPCM Dielectric	-0.02957386Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.32328702	Eh
Nuclear Repulsion	2471.26857578	Eh
Electronic Energy	-4327.59186280	Eh
One Electron Energy	-7454.58727286	Eh
Two Electron Energy	3126.99541006	Eh
Potential Energy	-3706.94341914	Eh
Kinetic Energy	1850.62013212	Eh
Virial Ratio	2.00308175
Dispersion correction	-0.026432976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.18008	-80.41963	2.76045
y	21.98982	-23.19143	-1.20160
z	9.36499	-8.46661	0.89838
μ [Debye]			7.98588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32328702	Eh
Final Single Point Energy	-1856.34971999
CPCM Dielectric	-0.02957386	Eh
Nuclear Repulsion	2471.26857578	Eh
Dispersion correction	-0.026432976	Eh

Report data

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