thiobencarb_CONF4_octanol

Title:	thiobencarb_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365733
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
thiobencarb_CONF4_octanol
Cl	4.941986	-1.346443	-0.841365
S	-1.206747	0.939904	1.306584
O	-1.903390	1.052119	-1.242169
N	-3.150731	-0.335738	0.036944
C	-3.999230	-0.716003	-1.087480
C	-3.450423	-0.953617	1.321028
C	-2.156671	0.541115	-0.165780
C	-5.231873	0.161140	-1.210828
C	-2.693550	-2.249426	1.545933
C	0.125847	1.954904	0.595237
C	1.328711	1.145433	0.217510
C	1.443513	0.557978	-1.039934
C	2.355948	0.952082	1.136432
C	2.550292	-0.207899	-1.372249
C	3.470546	0.190299	0.820748
C	3.555569	-0.387772	-0.435210
H	-3.416090	-0.687365	-2.006317
H	-4.290752	-1.757023	-0.937733
H	-3.265855	-0.248533	2.133027
H	-4.525122	-1.140062	1.343934
H	-4.961139	1.204608	-1.374884
H	-5.840209	-0.163551	-2.056058
H	-5.853878	0.106518	-0.315895
H	-1.615745	-2.087640	1.555570
H	-2.976727	-2.685751	2.504463
H	-2.921548	-2.980099	0.768763
H	0.375692	2.671700	1.377941
H	-0.274416	2.517591	-0.245845
H	0.663902	0.696303	-1.777133
H	2.292203	1.404579	2.118815
H	2.623600	-0.656165	-2.354091
H	4.260478	0.054367	1.547111

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	C16	1.733829
S2	C10	1.819903
S2	C7	1.797010
O3	C7	1.218150
N4	C7	1.340941
N4	C6	1.456180
N4	C5	1.459069
C5	H17	1.088639
C5	H18	1.091390
C5	C8	1.517894
C6	H20	1.090992
C6	C9	1.517419
C6	H19	1.091124
C8	H23	1.091228
C8	H21	1.090430
C8	H22	1.090830
C9	H24	1.089923
C9	H25	1.090573
C9	H26	1.090807
C10	C11	1.498267
C10	H28	1.088231
C10	H27	1.090341
C11	C13	1.391768
C11	C12	1.392641
C12	H29	1.081845
C12	C14	1.386348
C13	H30	1.083464
C13	C15	1.386470
C14	H31	1.081818
C14	C16	1.385994
C15	C16	1.385217
C15	H32	1.081699

Solvation input


CPCM Dielectric	-0.01885249Eh
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	-1455.40073057	Eh
Nuclear Repulsion	1297.79571289	Eh
Electronic Energy	-2753.19644345	Eh
One Electron Energy	-4574.57583354	Eh
Two Electron Energy	1821.37939009	Eh
Potential Energy	-2906.73425390	Eh
Kinetic Energy	1451.33352333	Eh
Virial Ratio	2.00280239
Dispersion correction	-0.013729072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.50650	32.95731	-1.54918
y	-1.86363	1.43011	-0.43352
z	3.27153	-2.19838	1.07315
μ [Debye]			4.91531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.40073057	Eh
Final Single Point Energy	-1455.41445964
CPCM Dielectric	-0.01885249	Eh
Nuclear Repulsion	1297.79571289	Eh
Dispersion correction	-0.013729072	Eh

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