esprocarb_CONF27_octanol

Title:	esprocarb_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368048
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_CONF27_octanol
S	-0.509529	1.599469	-0.134458
O	0.470527	-0.089462	1.639748
N	1.892664	0.478430	-0.040519
C	2.951941	-0.412713	0.455253
C	3.109469	-1.653541	-0.442918
C	4.254121	0.355110	0.648830
C	4.093521	-2.643321	0.175758
C	1.773542	-2.342390	-0.700649
C	2.128998	1.208245	-1.280048
C	0.719968	0.521966	0.615636
C	2.522280	2.666597	-1.093532
C	-1.933043	1.342198	0.968359
C	-2.929888	0.366519	0.419975
C	-4.111539	0.826758	-0.152928
C	-2.695728	-1.006831	0.465375
C	-5.044832	-0.063438	-0.668075
C	-3.626836	-1.896891	-0.047981
C	-4.804407	-1.428505	-0.617992
H	2.625853	-0.759440	1.436036
H	3.523203	-1.336003	-1.407753
H	4.091533	1.251659	1.247071
H	4.979176	-0.257375	1.182390
H	4.710885	0.650290	-0.297536
H	3.768497	-2.952609	1.172343
H	4.166633	-3.542045	-0.438524
H	5.100622	-2.236119	0.264549
H	1.064916	-1.698507	-1.223775
H	1.917402	-3.228317	-1.321432
H	1.305462	-2.667909	0.231105
H	2.919072	0.688841	-1.820808
H	1.249245	1.133023	-1.923617
H	2.638084	3.138484	-2.069956
H	1.768245	3.228541	-0.543483
H	3.468313	2.764017	-0.562985
H	-2.385580	2.326125	1.087048
H	-1.555045	1.037960	1.943144
H	-4.306428	1.892158	-0.194445
H	-1.782521	-1.383844	0.909143
H	-5.959542	0.312600	-1.108516
H	-3.433774	-2.961169	-0.001590
H	-5.530295	-2.124737	-1.018141

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	1.798699
S1	C12	1.819007
O2	C10	1.218553
N3	C9	1.457709
N3	C4	1.470372
N3	C10	1.344489
C4	H19	1.090178
C4	C5	1.539864
C4	C6	1.524040
C5	C7	1.526690
C5	H20	1.096774
C5	C8	1.525005
C6	H22	1.088820
C6	H23	1.091500
C6	H21	1.090013
C7	H24	1.092923
C7	H26	1.089931
C7	H25	1.091051
C8	H28	1.091299
C8	H27	1.091053
C8	H29	1.092349
C9	C11	1.521923
C9	H30	1.089229
C9	H31	1.092614
C11	H33	1.089451
C11	H34	1.089013
C11	H32	1.090638
C12	C13	1.498791
C12	H36	1.088875
C12	H35	1.089490
C13	C14	1.391523
C13	C15	1.393909
C14	H37	1.083874
C14	C16	1.388834
C15	H38	1.083059
C15	C17	1.386616
C16	H39	1.082630
C16	C18	1.386982
C17	H40	1.082642
C17	C18	1.389594
C18	H41	1.082484

Solvation input


CPCM Dielectric	-0.01925260Eh
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	-1113.73848719	Eh
Nuclear Repulsion	1490.32060612	Eh
Electronic Energy	-2604.05909330	Eh
One Electron Energy	-4481.07191727	Eh
Two Electron Energy	1877.01282397	Eh
Potential Energy	-2223.38956710	Eh
Kinetic Energy	1109.65107992	Eh
Virial Ratio	2.00368351
Dispersion correction	-0.019684374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.94477	-21.98702	0.95775
y	-6.33757	6.66457	0.32699
z	-4.30137	3.20131	-1.10005
μ [Debye]			3.79938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73848719	Eh
Final Single Point Energy	-1113.75817156
CPCM Dielectric	-0.0192526	Eh
Nuclear Repulsion	1490.32060612	Eh
Dispersion correction	-0.019684374	Eh

Report data

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