esprocarb_CONF88_octanol

Title:	esprocarb_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368005
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_CONF88_octanol
S	-0.390888	2.216475	0.568277
O	0.283760	0.037895	1.867717
N	1.715883	0.620084	0.200740
C	2.613501	-0.508953	0.495380
C	2.447176	-1.653150	-0.520566
C	4.056093	-0.033705	0.636982
C	3.339937	-2.836025	-0.152372
C	0.997647	-2.119550	-0.627462
C	1.991645	1.462040	-0.958762
C	0.615142	0.773628	0.956375
C	1.217973	1.102863	-2.218156
C	-1.987504	1.639870	1.227158
C	-2.539611	0.489278	0.439524
C	-2.622108	-0.783237	0.996058
C	-2.954766	0.673430	-0.879322
C	-3.097219	-1.853604	0.247702
C	-3.432062	-0.392171	-1.626253
C	-3.499415	-1.662781	-1.065719
H	2.304854	-0.889773	1.469150
H	2.769899	-1.288097	-1.502982
H	4.537484	0.168339	-0.321016
H	4.108889	0.871787	1.242669
H	4.652683	-0.790893	1.142987
H	3.175997	-3.666276	-0.841489
H	4.401496	-2.591752	-0.195429
H	3.121140	-3.199497	0.855031
H	0.910716	-2.916558	-1.368104
H	0.638039	-2.518084	0.323877
H	0.316128	-1.326046	-0.935037
H	1.822964	2.509653	-0.700559
H	3.058694	1.399073	-1.163082
H	1.476540	0.111118	-2.586560
H	0.140587	1.139178	-2.058818
H	1.461178	1.818744	-3.004703
H	-2.631483	2.517416	1.145594
H	-1.891527	1.405871	2.285874
H	-2.313502	-0.941429	2.021578
H	-2.899316	1.659361	-1.327105
H	-3.151077	-2.838368	0.694756
H	-3.752701	-0.231844	-2.647973
H	-3.868188	-2.496575	-1.649488

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	1.801256
S1	C12	1.820928
O2	C10	1.217235
N3	C9	1.459239
N3	C4	1.472160
N3	C10	1.343946
C4	C6	1.525445
C4	H19	1.090190
C4	C5	1.539155
C5	C7	1.527017
C5	H20	1.096611
C5	C8	1.526463
C6	H22	1.090669
C6	H21	1.091018
C6	H23	1.088712
C7	H26	1.093090
C7	H25	1.090152
C7	H24	1.091364
C8	H27	1.091480
C8	H29	1.090284
C8	H28	1.092334
C9	H30	1.092069
C9	H31	1.088258
C9	C11	1.521069
C11	H32	1.089099
C11	H34	1.091004
C11	H33	1.089710
C12	H36	1.088507
C12	H35	1.091535
C12	C13	1.499684
C13	C15	1.394855
C13	C14	1.391341
C14	C16	1.389767
C14	H37	1.082568
C15	H38	1.084271
C15	C17	1.386082
C16	H39	1.082829
C16	C18	1.386813
C17	C18	1.390390
C17	H40	1.082786
C18	H41	1.082586

Solvation input


CPCM Dielectric	-0.01998098Eh
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	-1113.73616458	Eh
Nuclear Repulsion	1548.52398807	Eh
Electronic Energy	-2662.26015265	Eh
One Electron Energy	-4597.79819461	Eh
Two Electron Energy	1935.53804196	Eh
Potential Energy	-2223.37863548	Eh
Kinetic Energy	1109.64247090	Eh
Virial Ratio	2.00368920
Dispersion correction	-0.022468285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.25279	-16.42150	0.83129
y	-11.38054	11.55326	0.17272
z	-8.95846	7.63810	-1.32037
μ [Debye]			3.99009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73616458	Eh
Final Single Point Energy	-1113.75863286
CPCM Dielectric	-0.01998098	Eh
Nuclear Repulsion	1548.52398807	Eh
Dispersion correction	-0.022468285	Eh

Report data

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