orbencarb_CONF99_octanol

Title:	orbencarb_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367208
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
orbencarb_CONF99_octanol
Cl	-3.437805	-1.450123	-1.286331
S	0.764710	-1.090291	1.012010
O	1.104836	0.383230	-1.144769
N	2.859375	0.384716	0.286384
C	3.644229	1.223367	-0.617697
C	3.492961	-0.109580	1.501347
C	1.632785	0.015002	-0.112494
C	4.274217	0.472750	-1.779860
C	4.274944	-1.399797	1.320861
C	-0.816274	-1.206529	0.155381
C	-1.736997	-0.019039	0.271067
C	-2.980323	-0.051491	-0.361804
C	-1.428649	1.128218	0.994820
C	-3.881548	0.997444	-0.279563
C	-2.317754	2.188653	1.089948
C	-3.547136	2.125165	0.453897
H	3.011460	2.028536	-0.992514
H	4.421264	1.694561	-0.016254
H	4.155180	0.678339	1.861013
H	2.738802	-0.228033	2.281814
H	3.523840	0.003734	-2.415778
H	4.841774	1.168973	-2.399134
H	4.962312	-0.300406	-1.437540
H	3.646281	-2.202666	0.934214
H	5.116440	-1.268512	0.640736
H	4.675208	-1.723858	2.282466
H	-1.289712	-2.086485	0.598248
H	-0.628950	-1.455006	-0.889397
H	-0.477705	1.194026	1.507360
H	-4.836708	0.933764	-0.783759
H	-2.043981	3.064919	1.663009
H	-4.247473	2.947092	0.522147

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.737876
S2	C7	1.799927
S2	C10	1.801898
O3	C7	1.216517
N4	C7	1.341758
N4	C5	1.461743
N4	C6	1.456673
C5	H18	1.089743
C5	C8	1.520176
C5	H17	1.090496
C6	C9	1.519451
C6	H20	1.091749
C6	H19	1.090280
C8	H21	1.089694
C8	H22	1.091031
C8	H23	1.090150
C9	H26	1.090830
C9	H24	1.090556
C9	H25	1.089918
C10	H27	1.092976
C10	C11	1.507066
C10	H28	1.090134
C11	C12	1.395506
C11	C13	1.391077
C12	C14	1.385364
C13	H29	1.082277
C13	C15	1.387112
C14	H30	1.081942
C14	C16	1.386200
C15	H31	1.082217
C15	C16	1.385630
C16	H32	1.081986

Solvation input


CPCM Dielectric	-0.02050981Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.39760361	Eh
Nuclear Repulsion	1333.95021465	Eh
Electronic Energy	-2789.34781826	Eh
One Electron Energy	-4647.20448761	Eh
Two Electron Energy	1857.85666935	Eh
Potential Energy	-2906.72124926	Eh
Kinetic Energy	1451.32364566	Eh
Virial Ratio	2.00280706
Dispersion correction	-0.014357896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.72716	-29.23781	1.48935
y	6.47401	-5.94239	0.53162
z	4.42930	-3.07024	1.35906
μ [Debye]			5.30001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39760361	Eh
Final Single Point Energy	-1455.4119615
CPCM Dielectric	-0.02050981	Eh
Nuclear Repulsion	1333.95021465	Eh
Dispersion correction	-0.014357896	Eh

Report data

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