orbencarb_CONF29_octanol

Title:	orbencarb_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367233
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_CONF29_octanol
Cl	-2.783165	-1.110524	-1.717747
S	0.774379	-1.209397	1.271078
O	0.685173	-0.281839	-1.191754
N	2.664848	0.021870	-0.134141
C	3.248298	0.707936	-1.281293
C	3.509716	-0.144553	1.038646
C	1.397309	-0.407651	-0.213909
C	3.943704	-0.240615	-2.240873
C	3.408798	1.012494	2.016176
C	-0.953681	-1.426786	0.772406
C	-1.708160	-0.139137	0.593020
C	-2.546978	0.098298	-0.493136
C	-1.609848	0.869659	1.550855
C	-3.236564	1.294489	-0.639212
C	-2.293606	2.066409	1.424264
C	-3.103316	2.284648	0.318764
H	2.472721	1.272230	-1.796757
H	3.956837	1.442521	-0.896125
H	3.287385	-1.092132	1.533462
H	4.536372	-0.247865	0.684671
H	4.385079	0.317835	-3.067528
H	4.746419	-0.791639	-1.748097
H	3.243607	-0.962966	-2.661854
H	4.084978	0.853054	2.857051
H	3.685517	1.955482	1.542111
H	2.398561	1.116106	2.413208
H	-1.390622	-2.007235	1.588653
H	-0.991305	-2.059026	-0.111091
H	-0.968802	0.713241	2.409883
H	-3.872317	1.450582	-1.500623
H	-2.190316	2.828274	2.185901
H	-3.637071	3.218539	0.201060

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	1.736867
S2	C7	1.798895
S2	C10	1.811663
O3	C7	1.216202
N4	C7	1.340711
N4	C6	1.454967
N4	C5	1.458444
C5	H18	1.090870
C5	H17	1.088876
C5	C8	1.517937
C6	H20	1.090869
C6	H19	1.091870
C6	C9	1.518060
C8	H21	1.090888
C8	H22	1.091241
C8	H23	1.090482
C9	H25	1.091117
C9	H24	1.090739
C9	H26	1.090389
C10	C11	1.503149
C10	H27	1.092748
C10	H28	1.087065
C11	C12	1.392740
C11	C13	1.394555
C12	C14	1.388431
C13	H29	1.083206
C13	C15	1.384110
C14	C16	1.384156
C14	H30	1.081932
C15	C16	1.387584
C15	H31	1.082219
C16	H32	1.082082

Solvation input


CPCM Dielectric	-0.02118490Eh
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	-1455.39712714	Eh
Nuclear Repulsion	1358.40781799	Eh
Electronic Energy	-2813.80494513	Eh
One Electron Energy	-4696.55694302	Eh
Two Electron Energy	1882.75199790	Eh
Potential Energy	-2906.72904711	Eh
Kinetic Energy	1451.33191997	Eh
Virial Ratio	2.00280102
Dispersion correction	-0.014614444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.06727	-24.58855	1.47872
y	9.16642	-8.38487	0.78155
z	5.83198	-4.49544	1.33653
μ [Debye]			5.44191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39712714	Eh
Final Single Point Energy	-1455.41174159
CPCM Dielectric	-0.0211849	Eh
Nuclear Repulsion	1358.40781799	Eh
Dispersion correction	-0.014614444	Eh

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