esprocarb_CONF74_octanol

Title:	esprocarb_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368015
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_CONF74_octanol
S	-0.461271	2.171575	0.574823
O	0.331768	0.817278	-1.529844
N	1.640797	0.533772	0.298513
C	2.523309	-0.438951	-0.372519
C	1.783048	-1.739894	-0.741158
C	3.305660	0.176279	-1.528906
C	2.775891	-2.800202	-1.208167
C	0.961895	-2.271988	0.429667
C	1.983492	0.909154	1.663024
C	0.600860	1.054231	-0.367170
C	2.957129	2.073032	1.729927
C	-2.024955	1.875194	-0.312268
C	-2.526140	0.474460	-0.118750
C	-2.513586	-0.440810	-1.167004
C	-2.985070	0.056517	1.130119
C	-2.934657	-1.750226	-0.969192
C	-3.410494	-1.247794	1.328109
C	-3.379587	-2.159226	0.278963
H	3.252688	-0.706417	0.396703
H	1.103478	-1.536412	-1.571777
H	3.696835	1.156032	-1.251542
H	4.162238	-0.449215	-1.778872
H	2.705812	0.292641	-2.430130
H	3.534902	-3.002250	-0.447693
H	2.259410	-3.739835	-1.412182
H	3.290676	-2.514819	-2.125982
H	0.454051	-3.197065	0.151213
H	1.595482	-2.495436	1.292424
H	0.190839	-1.572854	0.756842
H	1.074882	1.139629	2.219543
H	2.411835	0.032824	2.149545
H	3.174607	2.321931	2.769375
H	3.902688	1.832960	1.241584
H	2.547221	2.964062	1.251823
H	-1.911884	2.131319	-1.364184
H	-2.710800	2.602707	0.126112
H	-2.171372	-0.130966	-2.145884
H	-3.003051	0.756789	1.957507
H	-2.911476	-2.450920	-1.794311
H	-3.765107	-1.555866	2.303639
H	-3.703423	-3.180440	0.434759

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	1.822054
S1	C10	1.806635
O2	C10	1.216704
N3	C9	1.456105
N3	C4	1.474890
N3	C10	1.339955
C4	C5	1.541536
C4	H19	1.093268
C4	C6	1.525717
C5	C7	1.525807
C5	H20	1.092313
C5	C8	1.525860
C6	H21	1.090809
C6	H23	1.088835
C6	H22	1.089703
C7	H26	1.090335
C7	H25	1.091460
C7	H24	1.093271
C8	H29	1.091036
C8	H27	1.091425
C8	H28	1.093486
C9	H30	1.090140
C9	H31	1.090016
C9	C11	1.518900
C11	H33	1.090961
C11	H32	1.090733
C11	H34	1.091120
C12	C13	1.500230
C12	H35	1.088537
C12	H36	1.091712
C13	C15	1.394621
C13	C14	1.391658
C14	H37	1.082275
C14	C16	1.389604
C15	H38	1.084101
C15	C17	1.386150
C16	H39	1.082742
C16	C18	1.386771
C17	H40	1.082736
C17	C18	1.390097
C18	H41	1.082599

Solvation input


CPCM Dielectric	-0.01934320Eh
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	-1113.73470910	Eh
Nuclear Repulsion	1547.55370320	Eh
Electronic Energy	-2661.28841230	Eh
One Electron Energy	-4595.93080277	Eh
Two Electron Energy	1934.64239047	Eh
Potential Energy	-2223.38131727	Eh
Kinetic Energy	1109.64660817	Eh
Virial Ratio	2.00368415
Dispersion correction	-0.022276498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.16781	-17.40270	0.76511
y	-10.97171	10.53985	-0.43186
z	0.95774	0.27070	1.22844
μ [Debye]			3.83883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7347091	Eh
Final Single Point Energy	-1113.7569856
CPCM Dielectric	-0.0193432	Eh
Nuclear Repulsion	1547.5537032	Eh
Dispersion correction	-0.022276498	Eh

Report data

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