prothiocarb_CONF31_water

Title:	prothiocarb_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397802
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_CONF31_water
S	-2.059678	0.898734	-0.460272
O	-1.544852	-1.680760	-0.104979
N	2.954637	0.832387	0.200429
N	-0.111667	-0.215592	0.866887
C	1.872437	-1.414549	-0.036798
C	2.387274	-0.149432	-0.709587
C	0.952506	-1.161269	1.150659
C	3.291221	2.038739	-0.528539
C	4.127817	0.317114	0.876107
C	-1.188103	-0.540570	0.137977
C	-3.644730	0.170902	-0.956105
C	-4.557164	-0.131158	0.214756
H	1.345141	-1.998914	-0.794952
H	2.697879	-2.043679	0.305358
H	1.559744	0.328230	-1.241692
H	3.113735	-0.443280	-1.486617
H	1.514919	-0.761498	1.992139
H	0.515167	-2.098671	1.492145
H	3.676400	2.797177	0.154597
H	2.401687	2.449619	-1.008469
H	4.049131	1.879440	-1.310749
H	4.539898	1.080382	1.537560
H	4.926676	0.011470	0.182599
H	3.880432	-0.544186	1.496800
H	0.136096	0.760013	0.937522
H	-4.091773	0.916007	-1.614960
H	-3.451407	-0.712478	-1.563314
H	-5.506866	-0.526410	-0.148774
H	-4.123055	-0.873152	0.883902
H	-4.767746	0.767519	0.793405

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	1.813279
S1	C10	1.785817
O2	C10	1.219152
N3	C8	1.449127
N3	C9	1.448585
N3	C6	1.453960
N4	H25	1.009050
N4	C10	1.340013
N4	C7	1.451653
C5	C6	1.522571
C5	H14	1.092808
C5	H13	1.092850
C5	C7	1.523312
C6	H15	1.093665
C6	H16	1.103571
C7	H17	1.088216
C7	H18	1.089312
C8	H19	1.090993
C8	H21	1.100753
C8	H20	1.091066
C9	H23	1.101157
C9	H24	1.090090
C9	H22	1.090829
C11	C12	1.514824
C11	H26	1.090467
C11	H27	1.089237
C12	H28	1.091014
C12	H30	1.089403
C12	H29	1.089386

Solvation input


CPCM Dielectric	-0.02192656Eh
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	-898.70376622	Eh
Nuclear Repulsion	851.84650650	Eh
Electronic Energy	-1750.55027272	Eh
One Electron Energy	-2920.29486567	Eh
Two Electron Energy	1169.74459295	Eh
Potential Energy	-1794.36878806	Eh
Kinetic Energy	895.66502185	Eh
Virial Ratio	2.00339272
Dispersion correction	-0.011628499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.65491	-10.65925	0.99565
y	0.78096	0.12935	0.91031
z	0.50604	-0.39478	0.11126
μ [Debye]			3.44071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70376622	Eh
Final Single Point Energy	-898.71539472
CPCM Dielectric	-0.02192656	Eh
Nuclear Repulsion	851.8465065	Eh
Dispersion correction	-0.011628499	Eh

Report data

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