esprocarb_CONF18_octanol

Title:	esprocarb_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368054
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_CONF18_octanol
S	-0.481282	2.059013	0.232939
O	0.384314	0.121230	1.780716
N	1.719347	0.570155	-0.002268
C	2.629265	-0.541328	0.315823
C	2.407445	-1.730194	-0.640480
C	4.074598	-0.063189	0.359223
C	3.238585	-2.934128	-0.204181
C	0.936299	-2.125156	-0.733086
C	1.951662	1.320767	-1.229856
C	0.636540	0.755770	0.772236
C	2.583083	2.687549	-1.020069
C	-1.988280	1.549197	1.117117
C	-2.648367	0.359950	0.485154
C	-3.318747	0.497435	-0.729799
C	-2.598932	-0.895809	1.083327
C	-3.922587	-0.593732	-1.334006
C	-3.198800	-1.992337	0.475872
C	-3.860524	-1.845971	-0.734068
H	2.366048	-0.874842	1.319523
H	2.745820	-1.438435	-1.642095
H	4.176659	0.805168	1.010384
H	4.718740	-0.842503	0.764464
H	4.462606	0.198690	-0.626978
H	4.311133	-2.744607	-0.247612
H	2.993443	-3.234048	0.818014
H	3.040116	-3.790068	-0.851277
H	0.306294	-1.321935	-1.118680
H	0.815331	-2.974227	-1.408137
H	0.539586	-2.424481	0.239597
H	2.599381	0.718821	-1.865973
H	1.014755	1.419932	-1.781641
H	1.969970	3.335448	-0.392840
H	3.567357	2.610755	-0.558898
H	2.704884	3.184989	-1.983199
H	-2.633834	2.427671	1.062772
H	-1.754756	1.383864	2.167399
H	-3.367992	1.469050	-1.208073
H	-2.094413	-1.020917	2.032533
H	-4.442488	-0.468205	-2.275374
H	-3.149584	-2.962464	0.954195
H	-4.328637	-2.700214	-1.206483

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	1.799669
S1	C12	1.820090
O2	C10	1.217904
N3	C9	1.457519
N3	C4	1.471233
N3	C10	1.344165
C4	C6	1.522987
C4	H19	1.089921
C4	C5	1.541792
C5	C8	1.526054
C5	H20	1.096747
C5	C7	1.526633
C6	H23	1.091661
C6	H22	1.089252
C6	H21	1.090170
C7	H26	1.091218
C7	H24	1.090029
C7	H25	1.093128
C8	H29	1.092286
C8	H27	1.091216
C8	H28	1.091443
C9	C11	1.520130
C9	H30	1.089277
C9	H31	1.091831
C11	H33	1.089666
C11	H32	1.090457
C11	H34	1.090826
C12	H36	1.088559
C12	H35	1.091517
C12	C13	1.499800
C13	C14	1.394425
C13	C15	1.391828
C14	H37	1.084070
C14	C16	1.385761
C15	H38	1.082212
C15	C17	1.389682
C16	H39	1.082695
C16	C18	1.389921
C17	H40	1.082756
C17	C18	1.386815
C18	H41	1.082606

Solvation input


CPCM Dielectric	-0.01978725Eh
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	-1113.73814301	Eh
Nuclear Repulsion	1526.80002933	Eh
Electronic Energy	-2640.53817235	Eh
One Electron Energy	-4554.29575647	Eh
Two Electron Energy	1913.75758412	Eh
Potential Energy	-2223.38113182	Eh
Kinetic Energy	1109.64298881	Eh
Virial Ratio	2.00369052
Dispersion correction	-0.021134196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.43642	-18.65893	0.77749
y	-8.72144	8.80497	0.08353
z	-6.75260	5.41759	-1.33501
μ [Debye]			3.93257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73814301	Eh
Final Single Point Energy	-1113.75927721
CPCM Dielectric	-0.01978725	Eh
Nuclear Repulsion	1526.80002933	Eh
Dispersion correction	-0.021134196	Eh

Report data

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