esprocarb_CONF76_octanol

Title:	esprocarb_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368013
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_CONF76_octanol
S	-0.458330	2.199304	0.596059
O	0.302249	0.852493	-1.524935
N	1.628054	0.544124	0.288470
C	2.483150	-0.446143	-0.391099
C	1.713731	-1.735031	-0.741836
C	3.259353	0.148728	-1.562034
C	2.679232	-2.810684	-1.231035
C	0.911855	-2.252764	0.449152
C	1.995620	0.914987	1.647306
C	0.587937	1.080644	-0.364210
C	3.000856	2.052670	1.695702
C	-2.038129	1.889122	-0.257964
C	-2.502026	0.472579	-0.087637
C	-2.527480	-0.403845	-1.168176
C	-2.884749	0.000561	1.167635
C	-2.909819	-1.728862	-0.997228
C	-3.271301	-1.319686	1.339525
C	-3.277697	-2.192119	0.257143
H	3.219092	-0.723307	0.368338
H	1.018082	-1.520396	-1.556482
H	3.663042	1.127848	-1.300124
H	4.106626	-0.487670	-1.814527
H	2.651157	0.261587	-2.458111
H	3.168971	-2.537720	-2.166262
H	3.459095	-3.016590	-0.492997
H	2.146268	-3.745784	-1.412383
H	0.167926	-1.536115	0.801173
H	0.374186	-3.164334	0.182320
H	1.564385	-2.494672	1.293059
H	1.100424	1.173663	2.212916
H	2.404411	0.029646	2.134254
H	2.607846	2.950586	1.215983
H	3.237231	2.302833	2.730669
H	3.933961	1.785093	1.197682
H	-1.961057	2.173302	-1.305408
H	-2.726991	2.589772	0.216621
H	-2.244120	-0.050781	-2.151426
H	-2.871140	0.670220	2.020094
H	-2.916776	-2.398703	-1.847865
H	-3.565066	-1.671315	2.320606
H	-3.571207	-3.225451	0.392123

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	1.822452
S1	C10	1.807814
O2	C10	1.216944
N3	C9	1.455706
N3	C4	1.474324
N3	C10	1.340033
C4	C6	1.525599
C4	H19	1.093241
C4	C5	1.541510
C5	H20	1.092540
C5	C7	1.525955
C5	C8	1.526272
C6	H21	1.090980
C6	H23	1.088850
C6	H22	1.089324
C7	H25	1.093290
C7	H24	1.090414
C7	H26	1.091490
C8	H27	1.091300
C8	H28	1.091443
C8	H29	1.093844
C9	C11	1.518935
C9	H30	1.090048
C9	H31	1.089980
C11	H32	1.091256
C11	H33	1.090693
C11	H34	1.091012
C12	C13	1.500269
C12	H35	1.088043
C12	H36	1.091179
C13	C15	1.394627
C13	C14	1.391521
C14	H37	1.082464
C14	C16	1.389632
C15	H38	1.084119
C15	C17	1.386370
C16	C18	1.386863
C16	H39	1.082737
C17	H40	1.082802
C17	C18	1.390227
C18	H41	1.082655

Solvation input


CPCM Dielectric	-0.01947946Eh
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	-1113.73434720	Eh
Nuclear Repulsion	1552.13899773	Eh
Electronic Energy	-2665.87334494	Eh
One Electron Energy	-4605.11677321	Eh
Two Electron Energy	1939.24342828	Eh
Potential Energy	-2223.37855284	Eh
Kinetic Energy	1109.64420564	Eh
Virial Ratio	2.00368599
Dispersion correction	-0.022577892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.92778	-17.15488	0.77290
y	-11.18149	10.71909	-0.46240
z	0.79889	0.42657	1.22546
μ [Debye]			3.86566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7343472	Eh
Final Single Point Energy	-1113.75692509
CPCM Dielectric	-0.01947946	Eh
Nuclear Repulsion	1552.13899773	Eh
Dispersion correction	-0.022577892	Eh

Report data

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