esprocarb_CONF67_octanol

Title:	esprocarb_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368021
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF67_octanol
S	-0.556615	1.359056	-0.655627
O	0.204792	-1.148059	-0.956089
N	1.654277	0.163209	0.202724
C	2.577811	-0.958014	0.441908
C	3.899275	-0.777031	-0.320615
C	2.764808	-1.189354	1.938978
C	4.844290	-1.944208	-0.049138
C	3.661348	-0.644966	-1.820890
C	1.996287	1.475895	0.738324
C	0.519720	-0.071525	-0.479384
C	2.580697	2.457169	-0.267679
C	-2.035693	0.601080	-1.397102
C	-3.044967	0.181621	-0.371469
C	-2.965386	-1.062005	0.251883
C	-4.074756	1.047050	-0.010878
C	-3.891485	-1.427084	1.217950
C	-5.003360	0.682342	0.954225
C	-4.912330	-0.555745	1.574643
H	2.088508	-1.843226	0.035960
H	4.387155	0.135871	0.041758
H	3.449624	-0.475630	2.399947
H	1.809173	-1.129454	2.460938
H	3.166416	-2.185431	2.119344
H	4.378008	-2.899143	-0.305059
H	5.748491	-1.850543	-0.652893
H	5.159598	-1.995162	0.992989
H	3.223680	-1.558761	-2.229912
H	2.995045	0.180793	-2.071811
H	4.602327	-0.469922	-2.345365
H	1.118322	1.910219	1.222205
H	2.715626	1.322914	1.540952
H	3.535666	2.112345	-0.662422
H	1.912909	2.640428	-1.108622
H	2.754255	3.413729	0.227345
H	-1.717748	-0.226176	-2.029462
H	-2.446195	1.371758	-2.049900
H	-2.175403	-1.750436	-0.018671
H	-4.152202	2.016119	-0.490500
H	-3.815809	-2.396829	1.693460
H	-5.798416	1.367150	1.220906
H	-5.634469	-0.841939	2.328593

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	C12	1.819886
S1	C10	1.798922
O2	C10	1.218750
N3	C10	1.344467
N3	C9	1.458418
N3	C4	1.472163
C4	H19	1.089868
C4	C6	1.526337
C4	C5	1.536380
C5	C8	1.524754
C5	C7	1.526124
C5	H20	1.096691
C6	H23	1.089032
C6	H21	1.091269
C6	H22	1.090536
C7	H24	1.093076
C7	H25	1.091271
C7	H26	1.089974
C8	H29	1.091401
C8	H28	1.090321
C8	H27	1.092645
C9	H31	1.088606
C9	C11	1.521997
C9	H30	1.092520
C11	H33	1.089362
C11	H32	1.089354
C11	H34	1.090953
C12	C13	1.498834
C12	H36	1.090230
C12	H35	1.088724
C13	C15	1.392644
C13	C14	1.393380
C14	C16	1.387165
C14	H37	1.082224
C15	C17	1.388071
C15	H38	1.084034
C16	H39	1.082701
C16	C18	1.388735
C17	H40	1.082679
C17	C18	1.387827
C18	H41	1.082512

Solvation input


CPCM Dielectric	-0.01915485Eh
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	-1113.73791329	Eh
Nuclear Repulsion	1486.11455248	Eh
Electronic Energy	-2599.85246577	Eh
One Electron Energy	-4472.69892007	Eh
Two Electron Energy	1872.84645430	Eh
Potential Energy	-2223.38815605	Eh
Kinetic Energy	1109.65024276	Eh
Virial Ratio	2.00368375
Dispersion correction	-0.019598958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.71895	-24.75495	0.96400
y	-2.85522	3.68502	0.82980
z	2.36943	-1.57809	0.79134
μ [Debye]			3.80769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73791329	Eh
Final Single Point Energy	-1113.75751225
CPCM Dielectric	-0.01915485	Eh
Nuclear Repulsion	1486.11455248	Eh
Dispersion correction	-0.019598958	Eh

Report data

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