esprocarb_CONF69_octanol

Title:	esprocarb_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368019
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_CONF69_octanol
S	-0.468800	2.093549	0.558449
O	0.356639	0.716635	-1.521049
N	1.673851	0.511980	0.310192
C	2.609890	-0.410352	-0.359377
C	1.950401	-1.754100	-0.725320
C	3.352618	0.247525	-1.518626
C	3.008224	-2.755408	-1.180327
C	1.152674	-2.327944	0.441563
C	1.992849	0.901757	1.676653
C	0.617363	0.987156	-0.363513
C	2.933223	2.092250	1.752710
C	-2.003887	1.842124	-0.389587
C	-2.591613	0.481464	-0.160479
C	-2.529769	-0.502540	-1.142962
C	-3.193461	0.173661	1.059346
C	-3.042166	-1.772276	-0.906165
C	-3.710436	-1.090654	1.295132
C	-3.629401	-2.072049	0.314036
H	3.355335	-0.630839	0.409405
H	1.266071	-1.595199	-1.561862
H	3.679942	1.252238	-1.247069
H	4.247621	-0.323375	-1.764431
H	2.747324	0.319945	-2.420945
H	3.770077	-2.911994	-0.411884
H	2.549845	-3.723675	-1.388873
H	3.515516	-2.440604	-2.092653
H	0.324192	-1.684607	0.742562
H	0.721660	-3.293541	0.170604
H	1.785919	-2.489210	1.318280
H	1.072789	1.106198	2.224708
H	2.441622	0.038989	2.169144
H	3.890512	1.877151	1.275677
H	2.505396	2.972204	1.270117
H	3.132426	2.346434	2.794607
H	-1.824235	2.044311	-1.443753
H	-2.668894	2.624112	-0.019345
H	-2.079587	-0.278756	-2.101188
H	-3.254290	0.929681	1.834135
H	-2.979757	-2.527613	-1.679530
H	-4.177213	-1.311661	2.246816
H	-4.027565	-3.061590	0.499326

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	1.821669
S1	C10	1.803849
O2	C10	1.216983
N3	C9	1.456332
N3	C4	1.474852
N3	C10	1.340089
C4	C5	1.540941
C4	H19	1.093311
C4	C6	1.525879
C5	C8	1.525543
C5	C7	1.525988
C5	H20	1.092410
C6	H21	1.091024
C6	H23	1.088947
C6	H22	1.089668
C7	H26	1.090314
C7	H25	1.091395
C7	H24	1.093364
C8	H29	1.093453
C8	H27	1.091268
C8	H28	1.091590
C9	H31	1.090098
C9	C11	1.519000
C9	H30	1.090262
C11	H33	1.090986
C11	H34	1.090798
C11	H32	1.090977
C12	C13	1.499769
C12	H35	1.088311
C12	H36	1.091246
C13	C15	1.394610
C13	C14	1.391891
C14	H37	1.082100
C14	C16	1.389551
C15	H38	1.084234
C15	C17	1.386128
C16	C18	1.386939
C16	H39	1.082831
C17	C18	1.390055
C17	H40	1.082787
C18	H41	1.082616

Solvation input


CPCM Dielectric	-0.01908059Eh
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	-1113.73570147	Eh
Nuclear Repulsion	1536.04431114	Eh
Electronic Energy	-2649.78001262	Eh
One Electron Energy	-4572.88601297	Eh
Two Electron Energy	1923.10600035	Eh
Potential Energy	-2223.38227844	Eh
Kinetic Energy	1109.64657696	Eh
Virial Ratio	2.00368507
Dispersion correction	-0.021537061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.01087	-18.22552	0.78535
y	-10.41392	10.08799	-0.32593
z	1.04001	0.16647	1.20648
μ [Debye]			3.75172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73570147	Eh
Final Single Point Energy	-1113.75723854
CPCM Dielectric	-0.01908059	Eh
Nuclear Repulsion	1536.04431114	Eh
Dispersion correction	-0.021537061	Eh

Report data

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