vernolate_CONF58_octanol

Title:	vernolate_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365584
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF58_octanol
S	-0.981562	-0.828835	-0.909951
O	-0.997581	1.295043	0.656381
N	1.058886	0.487642	0.172063
C	1.901677	-0.544691	-0.411537
C	1.701588	1.513526	0.989674
C	2.113201	-1.739305	0.509237
C	1.835251	2.862236	0.293764
C	-0.282621	0.479704	0.100748
C	3.004824	-2.790866	-0.130382
C	2.650302	2.818340	-0.988959
C	-2.750466	-0.527667	-0.660134
C	-3.296313	-1.093068	0.640520
C	-4.786117	-0.816439	0.780556
H	2.862879	-0.087151	-0.650382
H	1.491108	-0.866193	-1.371645
H	2.690765	1.136229	1.254663
H	1.155637	1.630799	1.926886
H	2.558698	-1.394987	1.446919
H	1.145417	-2.177570	0.764978
H	0.843527	3.271899	0.091055
H	2.306603	3.547018	1.004142
H	3.159086	-3.636501	0.540450
H	2.565871	-3.179627	-1.051277
H	3.987913	-2.385945	-0.378464
H	2.733710	3.812876	-1.429178
H	3.664305	2.455298	-0.809232
H	2.193521	2.172649	-1.740706
H	-3.228996	-1.009856	-1.515480
H	-2.943703	0.541503	-0.750219
H	-3.113706	-2.169697	0.670739
H	-2.760474	-0.660436	1.487141
H	-4.992121	0.255250	0.799319
H	-5.353455	-1.247654	-0.046538
H	-5.178396	-1.242467	1.704771

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C8	1.795078
S1	C11	1.811666
O2	C8	1.218472
N3	C8	1.343425
N3	C4	1.454853
N3	C5	1.460819
C4	H15	1.092583
C4	H14	1.091008
C4	C6	1.523046
C5	H16	1.091349
C5	C7	1.523540
C5	H17	1.090955
C6	C9	1.519830
C6	H18	1.093741
C6	H19	1.092742
C7	H21	1.093497
C7	C10	1.520399
C7	H20	1.091985
C9	H22	1.090372
C9	H24	1.091774
C9	H23	1.091725
C10	H26	1.091926
C10	H25	1.090803
C10	H27	1.091187
C11	H29	1.090220
C11	H28	1.092298
C11	C12	1.519647
C12	H31	1.091357
C12	H30	1.092423
C12	C13	1.521726
C13	H34	1.090668
C13	H33	1.091743
C13	H32	1.091470

Solvation input


CPCM Dielectric	-0.01579634Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-921.99489549	Eh
Nuclear Repulsion	972.28126928	Eh
Electronic Energy	-1894.27616476	Eh
One Electron Energy	-3190.52090891	Eh
Two Electron Energy	1296.24474415	Eh
Potential Energy	-1840.74488368	Eh
Kinetic Energy	918.74998820	Eh
Virial Ratio	2.00353187
Dispersion correction	-0.013645866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60904	-4.46667	1.14237
y	-1.27471	0.62428	-0.65043
z	1.94235	-2.12496	-0.18261
μ [Debye]			3.37344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99489549	Eh
Final Single Point Energy	-922.00854135
CPCM Dielectric	-0.01579634	Eh
Nuclear Repulsion	972.28126928	Eh
Dispersion correction	-0.013645866	Eh

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