prothiocarb_CONF46_water

Title:	prothiocarb_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397797
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_CONF46_water
S	-2.385064	-0.383831	0.987403
O	-0.902574	0.097340	-1.155942
N	2.712188	0.951060	-0.400242
N	-0.217247	-1.595321	0.198390
C	2.217217	-1.325327	0.521263
C	2.246322	0.180395	0.744527
C	1.094828	-1.821398	-0.382776
C	2.316796	2.338559	-0.254204
C	4.153779	0.866004	-0.526350
C	-1.034435	-0.596394	-0.162404
C	-3.345244	0.919209	0.168802
C	-4.218342	0.417182	-0.962415
H	3.167733	-1.676945	0.113001
H	2.115104	-1.812823	1.495061
H	2.861335	0.394650	1.634115
H	1.239983	0.520463	1.002431
H	1.211326	-2.892992	-0.547748
H	1.128975	-1.353078	-1.362715
H	2.671547	2.921618	-1.105097
H	2.709626	2.812068	0.658230
H	1.228990	2.419289	-0.230437
H	4.488721	1.431544	-1.396563
H	4.475444	-0.165107	-0.670906
H	4.685176	1.259754	0.353766
H	-0.394794	-2.066748	1.074368
H	-3.954189	1.345208	0.966740
H	-2.660530	1.700451	-0.158220
H	-3.627772	-0.021143	-1.765385
H	-4.927601	-0.331981	-0.612683
H	-4.788755	1.246969	-1.382884

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	C10	1.786460
S1	C11	1.813826
O2	C10	1.218922
N3	C9	1.449594
N3	C8	1.450109
N3	C6	1.456520
N4	C10	1.340083
N4	H25	1.010497
N4	C7	1.452723
C5	C6	1.522463
C5	H13	1.092609
C5	H14	1.093783
C5	C7	1.524182
C6	H15	1.102503
C6	H16	1.093105
C7	H18	1.086632
C7	H17	1.090459
C8	H21	1.091056
C8	H20	1.100483
C8	H19	1.090791
C9	H22	1.090547
C9	H24	1.100921
C9	H23	1.089750
C11	C12	1.514590
C11	H27	1.089089
C11	H26	1.090410
C12	H29	1.089314
C12	H28	1.088881
C12	H30	1.091197

Solvation input


CPCM Dielectric	-0.02769233Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-898.70472756	Eh
Nuclear Repulsion	854.08507765	Eh
Electronic Energy	-1752.78980521	Eh
One Electron Energy	-2925.26771632	Eh
Two Electron Energy	1172.47791111	Eh
Potential Energy	-1794.35829914	Eh
Kinetic Energy	895.65357158	Eh
Virial Ratio	2.00340663
Dispersion correction	-0.011500158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.24926	-10.77810	0.47116
y	5.58514	-6.22887	-0.64373
z	-1.69640	3.05543	1.35903
μ [Debye]			4.00553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70472756	Eh
Final Single Point Energy	-898.71622772
CPCM Dielectric	-0.02769233	Eh
Nuclear Repulsion	854.08507765	Eh
Dispersion correction	-0.011500158	Eh

Report data

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