thiobencarb_CONF23_octanol

Title:	thiobencarb_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365736
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_CONF23_octanol
Cl	5.020123	-0.146097	1.459217
S	-1.333321	-0.179422	-1.685532
O	-1.622269	1.288951	0.485544
N	-3.124906	-0.392357	0.259176
C	-3.856142	0.007001	1.456644
C	-3.593429	-1.583579	-0.433313
C	-2.066785	0.335176	-0.125607
C	-3.303502	-0.621069	2.723372
C	-4.638978	-1.292006	-1.495721
C	0.056590	0.964140	-1.766496
C	1.255978	0.645348	-0.910696
C	2.315617	1.551513	-0.923779
C	1.380315	-0.501455	-0.138636
C	3.471995	1.318976	-0.199538
C	2.532899	-0.751178	0.595080
C	3.572597	0.160360	0.555852
H	-3.852896	1.093299	1.535655
H	-4.896735	-0.287833	1.313079
H	-2.746275	-2.122251	-0.861198
H	-4.006070	-2.253276	0.322749
H	-2.276977	-0.304807	2.908744
H	-3.906507	-0.322466	3.581918
H	-3.320874	-1.710740	2.669711
H	-5.512399	-0.798031	-1.067900
H	-4.243541	-0.654612	-2.287026
H	-4.974961	-2.222874	-1.954015
H	-0.300954	1.974373	-1.565912
H	0.349052	0.948854	-2.819309
H	2.241617	2.457225	-1.514427
H	0.578068	-1.227338	-0.102940
H	4.284466	2.032818	-0.226964
H	2.610244	-1.652562	1.188345

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	1.733585
S2	C10	1.801705
S2	C7	1.798929
O3	C7	1.216876
N4	C5	1.458809
N4	C7	1.340516
N4	C6	1.455357
C5	C8	1.518052
C5	H17	1.089172
C5	H18	1.091042
C6	H19	1.091294
C6	H20	1.091053
C6	C9	1.518848
C8	H21	1.090017
C8	H22	1.090816
C8	H23	1.091130
C9	H25	1.090323
C9	H24	1.090828
C9	H26	1.090611
C10	C11	1.507499
C10	H28	1.092787
C10	H27	1.090249
C11	C12	1.394325
C11	C13	1.388054
C12	H29	1.083815
C12	C14	1.384127
C13	H30	1.082488
C13	C15	1.388939
C14	H31	1.081865
C14	C16	1.386768
C15	C16	1.383261
C15	H32	1.081868

Solvation input


CPCM Dielectric	-0.02159547Eh
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	-1455.39936484	Eh
Nuclear Repulsion	1300.22611007	Eh
Electronic Energy	-2755.62547491	Eh
One Electron Energy	-4579.52647599	Eh
Two Electron Energy	1823.90100107	Eh
Potential Energy	-2906.73185937	Eh
Kinetic Energy	1451.33249453	Eh
Virial Ratio	2.00280216
Dispersion correction	-0.013701026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.90393	33.08788	-1.81605
y	-4.62076	3.69250	-0.92825
z	-0.96981	0.24910	-0.72070
μ [Debye]			5.49822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39936484	Eh
Final Single Point Energy	-1455.41306587
CPCM Dielectric	-0.02159547	Eh
Nuclear Repulsion	1300.22611007	Eh
Dispersion correction	-0.013701026	Eh

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