prothiocarb_CONF27_water

Title:	prothiocarb_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397803
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_CONF27_water
S	-2.084444	0.980662	-0.344908
O	-1.532482	-1.606863	-0.136967
N	2.911279	0.849699	0.193799
N	-0.124287	-0.182155	0.922937
C	1.841459	-1.406788	0.000219
C	2.342329	-0.149154	-0.695668
C	0.931018	-1.142411	1.192799
C	3.211463	2.055575	-0.550098
C	4.105425	0.360194	0.850376
C	-1.191278	-0.477854	0.170134
C	-3.621537	0.247355	-0.967885
C	-4.581516	-0.163377	0.128633
H	1.314217	-2.006755	-0.745268
H	2.673306	-2.025207	0.346453
H	1.506413	0.315163	-1.226459
H	3.062943	-0.449696	-1.475838
H	1.503908	-0.748938	2.029968
H	0.486251	-2.075412	1.537605
H	3.956413	1.904459	-1.346638
H	3.596280	2.826934	0.118753
H	2.304973	2.446182	-1.015227
H	4.509457	1.129376	1.510022
H	4.901439	0.076422	0.144227
H	3.887330	-0.509855	1.469811
H	0.120850	0.789157	1.041811
H	-4.058663	1.024951	-1.595254
H	-3.371720	-0.584441	-1.625395
H	-5.496620	-0.563006	-0.311226
H	-4.156716	-0.935381	0.769122
H	-4.854895	0.685529	0.754485

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	1.786136
S1	C11	1.813421
O2	C10	1.218767
N3	C9	1.447996
N3	C8	1.448320
N3	C6	1.453466
N4	C10	1.338888
N4	H25	1.008796
N4	C7	1.452097
C5	H14	1.092836
C5	C6	1.522095
C5	C7	1.523498
C5	H13	1.092564
C6	H16	1.103755
C6	H15	1.093657
C7	H17	1.088061
C7	H18	1.089587
C8	H20	1.091073
C8	H19	1.101028
C8	H21	1.091166
C9	H22	1.090878
C9	H24	1.090069
C9	H23	1.101277
C11	C12	1.514137
C11	H26	1.090562
C11	H27	1.089317
C12	H30	1.089527
C12	H29	1.089344
C12	H28	1.091144

Solvation input


CPCM Dielectric	-0.02178815Eh
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	-898.70377881	Eh
Nuclear Repulsion	853.13454201	Eh
Electronic Energy	-1751.83832081	Eh
One Electron Energy	-2922.90862748	Eh
Two Electron Energy	1171.07030666	Eh
Potential Energy	-1794.37421498	Eh
Kinetic Energy	895.67043617	Eh
Virial Ratio	2.00338667
Dispersion correction	-0.011685648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.54463	-10.55500	0.98963
y	0.43721	0.44334	0.88055
z	-0.01182	0.15347	0.14166
μ [Debye]			3.38623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70377881	Eh
Final Single Point Energy	-898.71546446
CPCM Dielectric	-0.02178815	Eh
Nuclear Repulsion	853.13454201	Eh
Dispersion correction	-0.011685648	Eh

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