orbencarb_CONF85_octanol

Title:	orbencarb_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367214
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_CONF85_octanol
Cl	-3.416034	-1.564041	-1.220311
S	0.786172	-1.004162	1.035581
O	1.182227	0.333678	-1.198350
N	2.893698	0.431376	0.287852
C	3.690470	1.272925	-0.600475
C	3.503792	-0.042293	1.524111
C	1.682744	0.031916	-0.131825
C	4.632673	0.497403	-1.506038
C	4.135080	-1.423880	1.437343
C	-0.774514	-1.179070	0.152770
C	-1.729731	-0.016119	0.237018
C	-2.985531	-0.114694	-0.363788
C	-1.441756	1.170482	0.902883
C	-3.920420	0.905451	-0.299177
C	-2.364163	2.203879	0.978194
C	-3.606695	2.072519	0.379802
H	3.015772	1.881617	-1.199650
H	4.256031	1.962467	0.028178
H	4.260718	0.690112	1.803722
H	2.764592	-0.014812	2.328576
H	5.411213	-0.015538	-0.941453
H	4.095523	-0.242888	-2.100603
H	5.125886	1.183299	-2.196040
H	4.956483	-1.449188	0.722193
H	4.537135	-1.701675	2.412664
H	3.413064	-2.188444	1.150056
H	-1.230602	-2.065495	0.600098
H	-0.561438	-1.436895	-0.885281
H	-0.481830	1.287743	1.388548
H	-4.885606	0.789338	-0.774038
H	-2.107057	3.111398	1.508605
H	-4.333500	2.872004	0.435068

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	1.737691
S2	C7	1.800038
S2	C10	1.801580
O3	C7	1.216163
N4	C7	1.342426
N4	C5	1.460197
N4	C6	1.457708
C5	H18	1.091115
C5	C8	1.519614
C5	H17	1.088455
C6	H20	1.092857
C6	C9	1.521458
C6	H19	1.089741
C8	H23	1.090786
C8	H22	1.090903
C8	H21	1.089949
C9	H26	1.090137
C9	H25	1.090903
C9	H24	1.089396
C10	H27	1.092643
C10	C11	1.507313
C10	H28	1.090608
C11	C12	1.395607
C11	C13	1.390801
C12	C14	1.385239
C13	H29	1.082164
C13	C15	1.387233
C14	H30	1.081924
C14	C16	1.386176
C15	H31	1.082141
C15	C16	1.385357
C16	H32	1.081885

Solvation input


CPCM Dielectric	-0.02031883Eh
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	-1455.39712284	Eh
Nuclear Repulsion	1331.21537712	Eh
Electronic Energy	-2786.61249995	Eh
One Electron Energy	-4641.67946746	Eh
Two Electron Energy	1855.06696750	Eh
Potential Energy	-2906.72649799	Eh
Kinetic Energy	1451.32937516	Eh
Virial Ratio	2.00280277
Dispersion correction	-0.014200821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.98692	-29.54292	1.44400
y	6.87926	-6.26163	0.61763
z	4.98933	-3.62402	1.36531
μ [Debye]			5.28956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39712284	Eh
Final Single Point Energy	-1455.41132366
CPCM Dielectric	-0.02031883	Eh
Nuclear Repulsion	1331.21537712	Eh
Dispersion correction	-0.014200821	Eh

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