prothiocarb_CONF251_octanol

Title:	prothiocarb_CONF251_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397831
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_CONF251_octanol
S	-2.500983	-0.003054	-0.817031
O	-1.658327	-2.436374	-0.813592
N	1.925865	1.031611	0.136273
N	-0.089406	-0.959085	-0.120100
C	2.098208	-1.339770	0.900213
C	2.773810	-0.156509	0.217933
C	0.953841	-1.945316	0.101477
C	2.364922	1.922592	-0.918112
C	1.852895	1.734627	1.401551
C	-1.299271	-1.298813	-0.559127
C	-1.844645	1.468583	0.024433
C	-1.861342	1.365716	1.536722
H	2.848858	-2.120507	1.041382
H	1.750634	-1.070808	1.901268
H	3.037262	-0.454022	-0.800838
H	3.722691	0.072691	0.727322
H	0.540068	-2.797571	0.643192
H	1.331994	-2.326475	-0.853528
H	1.699267	2.784584	-0.982330
H	2.337469	1.410350	-1.880689
H	3.386585	2.301584	-0.766847
H	1.476915	1.085551	2.192222
H	1.168241	2.579828	1.320145
H	2.829376	2.125028	1.726383
H	0.238278	0.007024	-0.106167
H	-0.855212	1.716796	-0.363944
H	-2.502622	2.273726	-0.307839
H	-2.874192	1.203628	1.904951
H	-1.238181	0.548989	1.899016
H	-1.488952	2.291008	1.979690

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	1.785950
S1	C11	1.817844
O2	C10	1.219721
N3	C6	1.461954
N3	C9	1.449305
N3	C8	1.448567
N4	H25	1.020263
N4	C7	1.452623
N4	C10	1.331140
C5	H13	1.092225
C5	H14	1.093279
C5	C6	1.523828
C5	C7	1.521263
C6	H16	1.101084
C6	H15	1.093533
C7	H18	1.095590
C7	H17	1.091330
C8	H21	1.100142
C8	H20	1.090734
C8	H19	1.090986
C9	H22	1.089872
C9	H24	1.100656
C9	H23	1.090753
C11	H26	1.091524
C11	H27	1.091601
C11	C12	1.515875
C12	H29	1.089325
C12	H30	1.091357
C12	H28	1.089830

Solvation input


CPCM Dielectric	-0.02477625Eh
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	-898.70736199	Eh
Nuclear Repulsion	885.47281520	Eh
Electronic Energy	-1784.18017719	Eh
One Electron Energy	-2986.81382811	Eh
Two Electron Energy	1202.63365093	Eh
Potential Energy	-1794.37451940	Eh
Kinetic Energy	895.66715741	Eh
Virial Ratio	2.00339435
Dispersion correction	-0.014041200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.64978	-14.10597	2.54381
y	11.34739	-8.97315	2.37424
z	8.45855	-7.31205	1.14650
μ [Debye]			9.31230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70736199	Eh
Final Single Point Energy	-898.72140319
CPCM Dielectric	-0.02477625	Eh
Nuclear Repulsion	885.4728152	Eh
Dispersion correction	-0.014041200	Eh

Report data

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