esprocarb_CONF94_octanol

Title:	esprocarb_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367998
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_CONF94_octanol
S	-0.406989	2.259970	-0.547990
O	0.458420	0.089428	-1.754501
N	1.730127	0.758128	0.000658
C	2.614022	-0.419874	-0.037262
C	1.874560	-1.768895	0.054707
C	3.583563	-0.330556	-1.210715
C	2.882505	-2.891970	0.289926
C	0.825800	-1.783776	1.161865
C	2.062418	1.791472	0.973534
C	0.698829	0.861614	-0.846083
C	1.490002	1.540788	2.355697
C	-1.922189	1.566299	-1.280663
C	-2.421267	0.369074	-0.526147
C	-2.850703	0.494980	0.794667
C	-2.440470	-0.889788	-1.118041
C	-3.279009	-0.613254	1.508641
C	-2.867892	-2.002534	-0.403727
C	-3.282784	-1.869124	0.912841
H	3.199953	-0.337754	0.883194
H	1.375106	-1.968825	-0.894908
H	4.396297	-1.048050	-1.103285
H	3.089979	-0.523402	-2.163409
H	4.036894	0.660840	-1.258559
H	3.563889	-3.025787	-0.550698
H	3.485239	-2.709704	1.183594
H	2.365266	-3.842138	0.434076
H	1.282478	-1.624828	2.142202
H	0.050549	-1.027091	1.033148
H	0.323407	-2.752149	1.192314
H	3.151524	1.849406	1.022144
H	1.748993	2.768299	0.602530
H	1.869750	0.612834	2.784323
H	1.771619	2.353635	3.026267
H	0.401583	1.485789	2.330818
H	-1.762037	1.347912	-2.335163
H	-2.635412	2.391589	-1.225896
H	-2.842889	1.468266	1.271925
H	-2.117745	-1.004566	-2.145052
H	-3.610717	-0.497758	2.532817
H	-2.869352	-2.975707	-0.878287
H	-3.611146	-2.736182	1.471765

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	1.807510
S1	C12	1.820390
O2	C10	1.216261
N3	C9	1.457637
N3	C4	1.473227
N3	C10	1.338378
C4	H19	1.094211
C4	C5	1.541142
C4	C6	1.524788
C5	C8	1.525096
C5	C7	1.527278
C5	H20	1.091419
C6	H23	1.091176
C6	H22	1.090156
C6	H21	1.089438
C7	H25	1.093230
C7	H26	1.091391
C7	H24	1.090339
C8	H27	1.093106
C8	H28	1.090942
C8	H29	1.091363
C9	H30	1.091729
C9	C11	1.516864
C9	H31	1.090903
C11	H32	1.090425
C11	H33	1.090730
C11	H34	1.090092
C12	H35	1.088720
C12	H36	1.092149
C12	C13	1.500574
C13	C14	1.394567
C13	C15	1.391201
C14	H37	1.084030
C14	C16	1.386141
C15	C17	1.389654
C15	H38	1.082625
C16	H39	1.082731
C16	C18	1.390036
C17	C18	1.386825
C17	H40	1.082716
C18	H41	1.082593

Solvation input


CPCM Dielectric	-0.01977143Eh
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	-1113.73483446	Eh
Nuclear Repulsion	1561.47326964	Eh
Electronic Energy	-2675.20810410	Eh
One Electron Energy	-4623.83176611	Eh
Two Electron Energy	1948.62366201	Eh
Potential Energy	-2223.38256568	Eh
Kinetic Energy	1109.64773121	Eh
Virial Ratio	2.00368324
Dispersion correction	-0.023136792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.75119	-14.99965	0.75154
y	-10.65869	10.89611	0.23742
z	9.14274	-7.85739	1.28535
μ [Debye]			3.83239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73483446	Eh
Final Single Point Energy	-1113.75797126
CPCM Dielectric	-0.01977143	Eh
Nuclear Repulsion	1561.47326964	Eh
Dispersion correction	-0.023136792	Eh

Report data

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