prothiocarb_CONF131_water

Title:	prothiocarb_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397805
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_CONF131_water
S	-2.466885	-0.472302	1.190578
O	-1.434219	-1.043457	-1.186182
N	3.217870	1.365488	0.095075
N	-0.121312	-1.458903	0.613906
C	1.868391	-0.657562	-0.662599
C	2.469517	0.175282	0.470017
C	1.060414	-1.839115	-0.141388
C	4.368133	1.058130	-0.729663
C	2.383039	2.363432	-0.541671
C	-1.241553	-1.030808	0.017432
C	-3.754265	0.166107	0.083263
C	-3.442257	1.535705	-0.484490
H	1.236111	-0.043584	-1.308808
H	2.662651	-1.060943	-1.295862
H	3.131653	-0.468412	1.057973
H	1.673954	0.492799	1.149919
H	1.673516	-2.451805	0.519699
H	0.758285	-2.483479	-0.966439
H	4.120947	0.691754	-1.735338
H	4.986861	0.301673	-0.244351
H	4.983410	1.950614	-0.856300
H	2.021119	2.083850	-1.540701
H	2.937638	3.296873	-0.652343
H	1.510468	2.574197	0.078399
H	-0.004255	-1.297712	1.603121
H	-3.939043	-0.569281	-0.698466
H	-4.649869	0.200065	0.703783
H	-3.307076	2.271036	0.307800
H	-2.542077	1.525725	-1.097199
H	-4.269085	1.869875	-1.113308

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	1.814128
S1	C10	1.785956
O2	C10	1.219002
N3	C9	1.448544
N3	C8	1.448367
N3	C6	1.455062
N4	C7	1.453102
N4	H25	1.009074
N4	C10	1.339398
C5	C6	1.528987
C5	H14	1.092972
C5	C7	1.523337
C5	H13	1.092855
C6	H16	1.093620
C6	H15	1.094741
C7	H18	1.089585
C7	H17	1.090101
C8	H19	1.098506
C8	H21	1.091389
C8	H20	1.091137
C9	H24	1.091004
C9	H23	1.091394
C9	H22	1.098733
C11	C12	1.515088
C11	H27	1.090094
C11	H26	1.089054
C12	H28	1.089362
C12	H29	1.088961
C12	H30	1.091204

Solvation input


CPCM Dielectric	-0.02580561Eh
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	-898.70455021	Eh
Nuclear Repulsion	843.32368572	Eh
Electronic Energy	-1742.02823593	Eh
One Electron Energy	-2903.16454627	Eh
Two Electron Energy	1161.13631033	Eh
Potential Energy	-1794.36764118	Eh
Kinetic Energy	895.66309097	Eh
Virial Ratio	2.00339576
Dispersion correction	-0.011240931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.33786	-11.84420	0.49366
y	8.59057	-8.63937	-0.04880
z	-5.67980	6.38469	0.70489
μ [Debye]			2.19089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70455021	Eh
Final Single Point Energy	-898.71579114
CPCM Dielectric	-0.02580561	Eh
Nuclear Repulsion	843.32368572	Eh
Dispersion correction	-0.011240931	Eh

Report data

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