prothiocarb_CONF74_octanol

Title:	prothiocarb_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397816
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_CONF74_octanol
S	-2.778985	-1.321561	0.286133
O	-1.171152	0.785406	0.136034
N	3.394997	1.021679	-0.254739
N	-0.326633	-1.185047	-0.597870
C	1.904673	-0.857958	0.422688
C	3.323094	-0.354881	0.200570
C	1.028126	-0.713975	-0.814176
C	4.753671	1.372248	-0.598296
C	2.849275	1.949484	0.711161
C	-1.284439	-0.406759	-0.076773
C	-3.909747	0.025264	0.730227
C	-4.487177	0.750852	-0.467213
H	1.963936	-1.913094	0.703128
H	1.436556	-0.347082	1.268063
H	3.802257	-0.982575	-0.557225
H	3.898727	-0.503440	1.131331
H	1.447341	-1.289841	-1.640650
H	0.989585	0.321811	-1.146091
H	5.128716	0.709549	-1.380668
H	5.454126	1.312269	0.250511
H	4.794085	2.391958	-0.985307
H	2.970122	2.972125	0.350645
H	3.332459	1.887101	1.699908
H	1.779762	1.789097	0.854149
H	-0.491753	-2.176141	-0.687850
H	-4.698923	-0.457721	1.308447
H	-3.392821	0.704265	1.407549
H	-5.039800	0.070854	-1.115177
H	-5.177367	1.527486	-0.131852
H	-3.711242	1.231682	-1.061576

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	1.813775
S1	C10	1.789478
O2	C10	1.216297
N3	C6	1.451687
N3	C9	1.446236
N3	C8	1.444619
N4	C10	1.339652
N4	C7	1.450541
N4	H25	1.008776
C5	C6	1.521296
C5	H13	1.093376
C5	H14	1.093063
C5	C7	1.522793
C6	H16	1.104418
C6	H15	1.094463
C7	H17	1.091065
C7	H18	1.088350
C8	H20	1.102138
C8	H21	1.091430
C8	H19	1.091758
C9	H23	1.102261
C9	H24	1.090884
C9	H22	1.091041
C11	C12	1.514518
C11	H27	1.089504
C11	H26	1.091060
C12	H29	1.091783
C12	H30	1.089284
C12	H28	1.089792

Solvation input


CPCM Dielectric	-0.01981092Eh
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	-898.70931024	Eh
Nuclear Repulsion	831.58762839	Eh
Electronic Energy	-1730.29693863	Eh
One Electron Energy	-2880.05190040	Eh
Two Electron Energy	1149.75496177	Eh
Potential Energy	-1794.36944198	Eh
Kinetic Energy	895.66013174	Eh
Virial Ratio	2.00340439
Dispersion correction	-0.010808514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.67694	-13.17191	0.50502
y	7.16810	-8.27869	-1.11059
z	0.15323	-0.16147	-0.00824
μ [Debye]			3.10113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70931024	Eh
Final Single Point Energy	-898.72011875
CPCM Dielectric	-0.01981092	Eh
Nuclear Repulsion	831.58762839	Eh
Dispersion correction	-0.010808514	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License