esprocarb_CONF71_octanol

Title:	esprocarb_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368018
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_CONF71_octanol
S	-0.502098	2.175668	-0.196317
O	0.420601	0.160329	-1.603165
N	1.613866	0.605406	0.269510
C	2.598025	-0.460799	0.005124
C	1.978934	-1.871246	0.039697
C	3.427585	-0.187051	-1.246391
C	3.082511	-2.925044	0.075799
C	1.044718	-2.055979	1.231385
C	1.832951	1.414637	1.460576
C	0.614302	0.816836	-0.597013
C	2.837308	2.532902	1.245504
C	-1.970254	1.612291	-1.112628
C	-2.569075	0.370917	-0.519253
C	-3.120121	0.397633	0.761765
C	-2.570492	-0.829238	-1.223799
C	-3.650232	-0.750636	1.328305
C	-3.100604	-1.982114	-0.657037
C	-3.636585	-1.948352	0.621778
H	3.281039	-0.402257	0.857167
H	1.401333	-2.026094	-0.874808
H	2.888193	-0.410936	-2.166207
H	3.740690	0.857808	-1.281358
H	4.334751	-0.791524	-1.238785
H	3.714869	-2.900712	-0.812501
H	3.728312	-2.797109	0.948928
H	2.651505	-3.926398	0.131951
H	1.568070	-1.898436	2.178613
H	0.188875	-1.378884	1.205340
H	0.645850	-3.071938	1.247030
H	0.882773	1.817574	1.810664
H	2.178157	0.748700	2.252333
H	3.820170	2.142579	0.977382
H	2.515537	3.212968	0.455285
H	2.951642	3.113831	2.161631
H	-1.724436	1.486509	-2.165605
H	-2.660807	2.455032	-1.041265
H	-3.128242	1.324451	1.324531
H	-2.154031	-0.866615	-2.222554
H	-4.074276	-0.712204	2.324076
H	-3.088527	-2.909028	-1.217217
H	-4.044137	-2.847399	1.066481

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	C10	1.803699
S1	C12	1.820028
O2	C10	1.216907
N3	C9	1.456534
N3	C4	1.474877
N3	C10	1.339662
C4	H19	1.093578
C4	C5	1.540724
C4	C6	1.526236
C5	C8	1.525453
C5	C7	1.526328
C5	H20	1.092667
C6	H22	1.091324
C6	H21	1.089555
C6	H23	1.090136
C7	H25	1.093518
C7	H26	1.091618
C7	H24	1.090663
C8	H27	1.093599
C8	H28	1.091606
C8	H29	1.091565
C9	C11	1.518389
C9	H31	1.090650
C9	H30	1.089843
C11	H32	1.090990
C11	H34	1.090798
C11	H33	1.091088
C12	C13	1.500563
C12	H35	1.088581
C12	H36	1.091865
C13	C14	1.394766
C13	C15	1.391675
C14	H37	1.084326
C14	C16	1.385824
C15	H38	1.082750
C15	C17	1.389734
C16	H39	1.082982
C16	C18	1.390644
C17	H40	1.083105
C17	C18	1.387005
C18	H41	1.082656

Solvation input


CPCM Dielectric	-0.01966425Eh
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	-1113.73591492	Eh
Nuclear Repulsion	1537.36163127	Eh
Electronic Energy	-2651.09754618	Eh
One Electron Energy	-4575.57823313	Eh
Two Electron Energy	1924.48068694	Eh
Potential Energy	-2223.37210435	Eh
Kinetic Energy	1109.63618944	Eh
Virial Ratio	2.00369466
Dispersion correction	-0.021548821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.87590	-18.16955	0.70635
y	-9.27264	9.39508	0.12244
z	5.96256	-4.66614	1.29643
μ [Debye]			3.76551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73591492	Eh
Final Single Point Energy	-1113.75746374
CPCM Dielectric	-0.01966425	Eh
Nuclear Repulsion	1537.36163127	Eh
Dispersion correction	-0.021548821	Eh

Report data

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