orbencarb_CONF79_octanol

Title:	orbencarb_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367218
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_CONF79_octanol
Cl	-2.740384	0.134606	2.244386
S	0.663836	-1.868912	-0.267633
O	0.836289	0.301662	1.206993
N	2.753583	-0.269679	0.146066
C	3.429310	0.925598	0.646881
C	3.454085	-1.118030	-0.807765
C	1.460517	-0.435572	0.468328
C	3.073575	2.202964	-0.096584
C	3.336856	-0.662745	-2.252729
C	-1.023157	-1.587245	0.326707
C	-1.684231	-0.353473	-0.223311
C	-2.475647	0.482038	0.561906
C	-1.557172	-0.022735	-1.571543
C	-3.093324	1.610551	0.040315
C	-2.171812	1.094691	-2.110473
C	-2.937416	1.920316	-1.299763
H	3.209940	1.037699	1.709167
H	4.500389	0.739221	0.571363
H	4.502412	-1.143583	-0.509166
H	3.106094	-2.147454	-0.705209
H	2.008861	2.426333	-0.035197
H	3.612095	3.043472	0.344005
H	3.350675	2.149651	-1.149117
H	3.814486	0.303928	-2.411459
H	3.829076	-1.383586	-2.906987
H	2.295311	-0.584597	-2.566236
H	-1.022917	-1.605507	1.413180
H	-1.565549	-2.478559	0.000244
H	-0.951559	-0.654006	-2.210198
H	-3.691322	2.245042	0.680858
H	-2.049164	1.321528	-3.161377
H	-3.416006	2.802382	-1.704435

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	1.738256
S2	C7	1.797443
S2	C10	1.810669
O3	C7	1.216059
N4	C7	1.342905
N4	C6	1.456089
N4	C5	1.461544
C5	H18	1.089793
C5	H17	1.090478
C5	C8	1.520181
C6	H20	1.091480
C6	H19	1.090323
C6	C9	1.519522
C8	H22	1.091135
C8	H23	1.089703
C8	H21	1.089623
C9	H24	1.089854
C9	H25	1.090846
C9	H26	1.090509
C10	H28	1.093256
C10	H27	1.086626
C10	C11	1.503906
C11	C13	1.394009
C11	C12	1.393192
C12	C14	1.388209
C13	H29	1.083121
C13	C15	1.384510
C14	C16	1.384222
C14	H30	1.081885
C15	C16	1.387464
C15	H31	1.082080
C16	H32	1.082057

Solvation input


CPCM Dielectric	-0.02112684Eh
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	-1455.39616138	Eh
Nuclear Repulsion	1366.32899761	Eh
Electronic Energy	-2821.72515899	Eh
One Electron Energy	-4712.37104528	Eh
Two Electron Energy	1890.64588629	Eh
Potential Energy	-2906.72425059	Eh
Kinetic Energy	1451.32808921	Eh
Virial Ratio	2.00280300
Dispersion correction	-0.015134268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.12552	-22.74326	1.38225
y	5.53349	-5.72553	-0.19204
z	-15.04218	13.40225	-1.63993
μ [Debye]			5.47336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39616138	Eh
Final Single Point Energy	-1455.41129564
CPCM Dielectric	-0.02112684	Eh
Nuclear Repulsion	1366.32899761	Eh
Dispersion correction	-0.015134268	Eh

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