prothiocarb_CONF4_octanol

Title:	prothiocarb_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397826
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H18N2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
prothiocarb_CONF4_octanol
S	-1.874486	0.760487	0.670836
O	-1.801770	-1.772101	-0.131490
N	2.436309	0.819513	0.179718
N	0.162974	-0.838570	0.537492
C	2.152632	-1.493473	-0.754752
C	3.091359	-0.430978	-0.192347
C	1.059700	-1.931055	0.212703
C	1.982843	1.567606	-0.976930
C	3.309476	1.634814	0.998877
C	-1.147113	-0.833645	0.283082
C	-3.577561	0.526190	0.094101
C	-3.739819	0.659346	-1.406204
H	1.702797	-1.171572	-1.697317
H	2.760758	-2.369442	-0.994243
H	3.906690	-0.250909	-0.912278
H	3.561740	-0.836710	0.707921
H	1.513951	-2.309087	1.133477
H	0.483543	-2.749454	-0.215536
H	1.269807	0.991243	-1.566709
H	2.806379	1.865446	-1.643448
H	1.470769	2.474810	-0.653278
H	4.237637	1.926395	0.484834
H	3.586167	1.098092	1.907507
H	2.794845	2.549241	1.297662
H	0.648198	0.030007	0.757204
H	-3.941788	-0.433817	0.458708
H	-4.148128	1.297700	0.613245
H	-3.414049	1.638852	-1.755990
H	-3.172108	-0.099640	-1.942801
H	-4.790703	0.541000	-1.677593

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.813280
S1	C10	1.794626
O2	C10	1.217023
N3	C9	1.448502
N3	C8	1.450210
N3	C6	1.459880
N4	H25	1.018892
N4	C7	1.450217
N4	C10	1.334570
C5	C6	1.525255
C5	H14	1.092929
C5	H13	1.092886
C5	C7	1.523794
C6	H16	1.093782
C6	H15	1.102493
C7	H18	1.088633
C7	H17	1.094110
C8	H21	1.090866
C8	H20	1.100530
C8	H19	1.090162
C9	H23	1.090980
C9	H24	1.091006
C9	H22	1.100337
C11	C12	1.514917
C11	H27	1.091002
C11	H26	1.089593
C12	H28	1.089912
C12	H30	1.091794
C12	H29	1.089170

Solvation input


CPCM Dielectric	-0.01746507Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-898.70970228	Eh
Nuclear Repulsion	864.06568992	Eh
Electronic Energy	-1762.77539220	Eh
One Electron Energy	-2944.80637314	Eh
Two Electron Energy	1182.03098094	Eh
Potential Energy	-1794.37323349	Eh
Kinetic Energy	895.66353121	Eh
Virial Ratio	2.00340102
Dispersion correction	-0.011940533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.93491	-9.31273	1.62219
y	4.20667	-3.31499	0.89168
z	-5.61111	5.44156	-0.16955
μ [Debye]			4.72482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70970228	Eh
Final Single Point Energy	-898.72164281
CPCM Dielectric	-0.01746507	Eh
Nuclear Repulsion	864.06568992	Eh
Dispersion correction	-0.011940533	Eh

Report data

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