orbencarb_CONF17_octanol

Title:	orbencarb_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367244
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_CONF17_octanol
Cl	-2.714432	-1.984642	-0.166596
S	0.593921	-1.165199	0.729920
O	1.622494	1.174565	1.408212
N	2.985641	-0.141679	0.175147
C	4.052386	0.855304	0.235233
C	3.173251	-1.314834	-0.667526
C	1.830113	0.142615	0.796990
C	3.920258	1.979067	-0.777456
C	2.670493	-1.146547	-2.091308
C	-0.801503	-0.324155	1.540987
C	-1.674006	0.406711	0.570997
C	-2.587114	-0.256914	-0.247493
C	-1.594891	1.792666	0.451670
C	-3.401445	0.422792	-1.139488
C	-2.396744	2.488386	-0.439769
C	-3.302912	1.802384	-1.234873
H	4.090708	1.265833	1.244138
H	4.992553	0.325103	0.082994
H	4.240573	-1.536331	-0.674041
H	2.704524	-2.183175	-0.199868
H	3.977609	1.612465	-1.802182
H	2.981254	2.519960	-0.659705
H	4.732438	2.694189	-0.637858
H	1.609597	-0.896637	-2.117502
H	3.218172	-0.368461	-2.622481
H	2.805555	-2.079220	-2.640912
H	-0.405454	0.349624	2.297899
H	-1.346428	-1.109453	2.064602
H	-0.891924	2.331047	1.074052
H	-4.106836	-0.119056	-1.755674
H	-2.314116	3.564889	-0.511905
H	-3.937617	2.335211	-1.930745

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	1.734301
S2	C10	1.819998
S2	C7	1.800846
O3	C7	1.217218
N4	C7	1.342668
N4	C6	1.456567
N4	C5	1.461345
C5	H17	1.089905
C5	H18	1.090048
C5	C8	1.518499
C6	H19	1.090082
C6	H20	1.091982
C6	C9	1.519290
C8	H23	1.091111
C8	H21	1.089839
C8	H22	1.090027
C9	H26	1.090956
C9	H25	1.089732
C9	H24	1.090248
C10	C11	1.495429
C10	H27	1.088002
C10	H28	1.089866
C11	C13	1.393330
C11	C12	1.394306
C12	C14	1.385926
C13	H29	1.082301
C13	C15	1.386239
C14	C16	1.386391
C14	H30	1.082063
C15	H31	1.082077
C15	C16	1.387058
C16	H32	1.082124

Solvation input


CPCM Dielectric	-0.01797843Eh
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	-1455.39857283	Eh
Nuclear Repulsion	1353.69797382	Eh
Electronic Energy	-2809.09654665	Eh
One Electron Energy	-4686.75202027	Eh
Two Electron Energy	1877.65547362	Eh
Potential Energy	-2906.73234025	Eh
Kinetic Energy	1451.33376742	Eh
Virial Ratio	2.00280074
Dispersion correction	-0.014425412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.01182	-23.10630	0.90552
y	10.87603	-10.82393	0.05211
z	-7.89231	6.93983	-0.95248
μ [Debye]			3.34312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39857283	Eh
Final Single Point Energy	-1455.41299825
CPCM Dielectric	-0.01797843	Eh
Nuclear Repulsion	1353.69797382	Eh
Dispersion correction	-0.014425412	Eh

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