orbencarb_CONF22_octanol

Title:	orbencarb_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367239
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_CONF22_octanol
Cl	-2.628237	-1.976672	-0.257024
S	0.581176	-1.199874	0.825907
O	1.559889	1.182235	1.413005
N	2.926724	-0.126555	0.176173
C	3.943398	0.922348	0.133231
C	3.134798	-1.327527	-0.620393
C	1.783605	0.137375	0.829567
C	3.677006	2.015237	-0.888509
C	2.639123	-1.216973	-2.052373
C	-0.828670	-0.355891	1.605415
C	-1.660804	0.399818	0.618195
C	-2.512391	-0.245276	-0.277808
C	-1.604902	1.790516	0.559639
C	-3.283087	0.454486	-1.192012
C	-2.364995	2.507231	-0.352007
C	-3.204781	1.838376	-1.229436
H	4.042428	1.357956	1.127731
H	4.893481	0.434803	-0.084982
H	4.204316	-1.538147	-0.610832
H	2.672644	-2.182910	-0.124659
H	2.731616	2.523978	-0.701756
H	4.469161	2.763764	-0.836808
H	3.659405	1.625143	-1.905825
H	2.769959	-2.172459	-2.562073
H	1.579951	-0.961007	-2.091317
H	3.193646	-0.466000	-2.614412
H	-0.456492	0.298725	2.390782
H	-1.398851	-1.147675	2.091817
H	-0.955596	2.316905	1.246773
H	-3.939215	-0.075068	-1.869908
H	-2.301150	3.587135	-0.374559
H	-3.803882	2.387079	-1.944239

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	1.735392
S2	C10	1.818682
S2	C7	1.798356
O3	C7	1.217449
N4	C7	1.342871
N4	C6	1.456072
N4	C5	1.461392
C5	H17	1.090225
C5	H18	1.089943
C5	C8	1.519646
C6	H19	1.090101
C6	H20	1.091338
C6	C9	1.519369
C8	H21	1.089705
C8	H22	1.091089
C8	H23	1.089686
C9	H25	1.090358
C9	H24	1.090810
C9	H26	1.089653
C10	H27	1.088044
C10	H28	1.090236
C10	C11	1.496044
C11	C12	1.394334
C11	C13	1.393052
C12	C14	1.385427
C13	C15	1.386550
C13	H29	1.082052
C14	C16	1.386609
C14	H30	1.081885
C15	C16	1.386539
C15	H31	1.082025
C16	H32	1.082100

Solvation input


CPCM Dielectric	-0.01813232Eh
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	-1455.39858918	Eh
Nuclear Repulsion	1360.43875986	Eh
Electronic Energy	-2815.83734904	Eh
One Electron Energy	-4700.27877612	Eh
Two Electron Energy	1884.44142708	Eh
Potential Energy	-2906.73575071	Eh
Kinetic Energy	1451.33716153	Eh
Virial Ratio	2.00279840
Dispersion correction	-0.014612516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.08452	-22.21084	0.87369
y	10.88767	-10.83847	0.04920
z	-7.92435	6.97691	-0.94744
μ [Debye]			3.27822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39858918	Eh
Final Single Point Energy	-1455.4132017
CPCM Dielectric	-0.01813232	Eh
Nuclear Repulsion	1360.43875986	Eh
Dispersion correction	-0.014612516	Eh

Report data

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