prothiocarb_CONF59_octanol

Title:	prothiocarb_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397818
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_CONF59_octanol
S	-2.494808	-0.596917	1.094275
O	-1.338171	-0.894946	-1.273043
N	2.964113	1.333983	0.050399
N	-0.159343	-1.610617	0.530337
C	2.216529	-1.036192	0.116973
C	1.964148	0.376723	-0.390421
C	1.059027	-1.988137	-0.159393
C	4.267727	1.080588	-0.522716
C	2.542330	2.685768	-0.241965
C	-1.219646	-1.057635	-0.074590
C	-3.687227	0.221723	0.000100
C	-3.284561	1.623924	-0.407301
H	3.104855	-1.466561	-0.351842
H	2.414196	-1.005547	1.192773
H	1.000155	0.723113	-0.007640
H	1.871603	0.358560	-1.491129
H	1.333974	-2.995384	0.158454
H	0.848596	-2.042179	-1.226566
H	4.640662	0.096848	-0.237150
H	4.985674	1.812647	-0.148893
H	4.279490	1.136566	-1.623395
H	2.433284	2.891095	-1.319056
H	3.265545	3.400032	0.156032
H	1.581427	2.893617	0.232139
H	-0.137903	-1.651252	1.539159
H	-3.865292	-0.418541	-0.862995
H	-4.612849	0.239688	0.577682
H	-2.356551	1.631155	-0.976921
H	-4.062539	2.061335	-1.036129
H	-3.156564	2.269094	0.461644

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	1.790124
S1	C11	1.813630
O2	C10	1.215239
N3	C9	1.445925
N3	C6	1.452790
N3	C8	1.446402
N4	C10	1.340137
N4	H25	1.009868
N4	C7	1.450060
C5	H13	1.092762
C5	H14	1.094238
C5	C6	1.522325
C5	C7	1.523938
C6	H16	1.104741
C6	H15	1.093522
C7	H17	1.091407
C7	H18	1.089064
C8	H21	1.102164
C8	H19	1.090125
C8	H20	1.091376
C9	H22	1.101896
C9	H23	1.091611
C9	H24	1.091472
C11	H26	1.089302
C11	H27	1.091192
C11	C12	1.514689
C12	H28	1.088909
C12	H29	1.091789
C12	H30	1.089813

Solvation input


CPCM Dielectric	-0.02037463Eh
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	-898.70931789	Eh
Nuclear Repulsion	843.02345204	Eh
Electronic Energy	-1741.73276993	Eh
One Electron Energy	-2902.66812539	Eh
Two Electron Energy	1160.93535546	Eh
Potential Energy	-1794.36385105	Eh
Kinetic Energy	895.65453316	Eh
Virial Ratio	2.00341067
Dispersion correction	-0.010979773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.98207	-12.44130	0.54076
y	9.71428	-9.81250	-0.09822
z	-4.49804	5.17606	0.67802
μ [Debye]			2.21849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70931789	Eh
Final Single Point Energy	-898.72029766
CPCM Dielectric	-0.02037463	Eh
Nuclear Repulsion	843.02345204	Eh
Dispersion correction	-0.010979773	Eh

Report data

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