prothiocarb_CONF49_octanol

Title:	prothiocarb_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397820
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_CONF49_octanol
S	-2.581656	-1.030254	-0.479111
O	-0.833294	0.030811	1.212047
N	2.466615	1.071103	0.416487
N	-0.102334	-1.706209	-0.059275
C	2.259919	-1.191351	-0.589766
C	2.140561	0.314825	-0.780060
C	1.268440	-1.770284	0.411931
C	1.894959	2.397977	0.382244
C	3.892946	1.133288	0.644727
C	-1.010063	-0.814055	0.356103
C	-3.476009	0.444087	0.081437
C	-3.073976	1.711795	-0.643598
H	2.116976	-1.677605	-1.559267
H	3.269094	-1.462060	-0.268924
H	1.113548	0.552895	-1.070453
H	2.767798	0.621044	-1.634482
H	1.336139	-1.252564	1.366211
H	1.506796	-2.818060	0.601936
H	0.809134	2.341200	0.289940
H	2.269261	3.021135	-0.445903
H	2.116753	2.924918	1.312496
H	4.438524	1.662933	-0.153647
H	4.322510	0.134284	0.727555
H	4.101545	1.648063	1.584454
H	-0.342066	-2.319548	-0.824330
H	-4.526015	0.211072	-0.100737
H	-3.354980	0.534991	1.160282
H	-3.669746	2.550980	-0.279352
H	-2.024872	1.957079	-0.481262
H	-3.240238	1.625237	-1.717096

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	1.813219
S1	C10	1.792827
O2	C10	1.215601
N3	C9	1.445815
N3	C8	1.445184
N3	C6	1.452581
N4	C7	1.450918
N4	C10	1.338824
N4	H25	1.009438
C5	H14	1.093004
C5	C6	1.522834
C5	H13	1.093987
C5	C7	1.523677
C6	H16	1.103283
C6	H15	1.093509
C7	H17	1.087781
C7	H18	1.091215
C8	H20	1.101933
C8	H21	1.091892
C8	H19	1.091219
C9	H24	1.091601
C9	H22	1.102534
C9	H23	1.090594
C11	H27	1.089412
C11	C12	1.514724
C11	H26	1.090869
C12	H29	1.089558
C12	H30	1.089740
C12	H28	1.091718

Solvation input


CPCM Dielectric	-0.02203473Eh
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	-898.70862839	Eh
Nuclear Repulsion	862.46378197	Eh
Electronic Energy	-1761.17241037	Eh
One Electron Energy	-2942.02501773	Eh
Two Electron Energy	1180.85260736	Eh
Potential Energy	-1794.36173977	Eh
Kinetic Energy	895.65311138	Eh
Virial Ratio	2.00341150
Dispersion correction	-0.012082395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.55317	-12.06695	0.48622
y	10.03509	-10.60553	-0.57043
z	-1.88865	0.68895	-1.19970
μ [Debye]			3.59563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70862839	Eh
Final Single Point Energy	-898.72071079
CPCM Dielectric	-0.02203473	Eh
Nuclear Repulsion	862.46378197	Eh
Dispersion correction	-0.012082395	Eh

Report data

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