prothiocarb_CONF38_octanol

Title:	prothiocarb_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397827
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_CONF38_octanol
S	-2.189135	0.451350	1.020754
O	-1.534093	-1.762670	-0.289923
N	2.695239	0.877809	0.032526
N	0.124855	-0.744337	0.870073
C	1.743514	-1.195056	-0.964186
C	1.991339	0.302465	-1.098847
C	1.203243	-1.594357	0.405567
C	4.053385	0.393709	0.137762
C	2.665327	2.322396	-0.014551
C	-1.130356	-0.860698	0.418136
C	-3.730377	0.081982	0.139244
C	-3.733445	0.539625	-1.304060
H	1.039071	-1.490891	-1.745113
H	2.655234	-1.768485	-1.150195
H	1.026043	0.809445	-1.181032
H	2.515533	0.495437	-2.050542
H	1.990452	-1.535766	1.155810
H	0.865322	-2.630523	0.392009
H	4.077703	-0.689111	0.264858
H	4.537502	0.829255	1.013358
H	4.672022	0.638490	-0.740271
H	1.633661	2.677907	-0.035467
H	3.181765	2.746385	-0.890229
H	3.137363	2.738024	0.877468
H	0.406305	0.112121	1.324303
H	-3.934875	-0.983972	0.229378
H	-4.501097	0.601046	0.710181
H	-4.701356	0.321730	-1.759122
H	-3.563761	1.612913	-1.381090
H	-2.970148	0.031229	-1.890734

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	1.813538
S1	C10	1.790428
O2	C10	1.215691
N3	C9	1.445663
N3	C8	1.445679
N3	C6	1.451379
N4	C7	1.449559
N4	C10	1.339157
N4	H25	1.009485
C5	C7	1.525633
C5	C6	1.523850
C5	H14	1.093002
C5	H13	1.092522
C6	H16	1.103513
C6	H15	1.093426
C7	H17	1.089034
C7	H18	1.089961
C8	H21	1.101622
C8	H19	1.090525
C8	H20	1.091209
C9	H23	1.101493
C9	H22	1.091403
C9	H24	1.091450
C11	H27	1.090599
C11	C12	1.514124
C11	H26	1.089129
C12	H29	1.089345
C12	H28	1.091518
C12	H30	1.088703

Solvation input


CPCM Dielectric	-0.01706750Eh
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	-898.70867466	Eh
Nuclear Repulsion	859.83651815	Eh
Electronic Energy	-1758.54519281	Eh
One Electron Energy	-2936.24152397	Eh
Two Electron Energy	1177.69633116	Eh
Potential Energy	-1794.38109447	Eh
Kinetic Energy	895.67241981	Eh
Virial Ratio	2.00338992
Dispersion correction	-0.011928383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.93394	-10.90415	1.02979
y	4.85680	-3.91772	0.93909
z	-7.03117	7.06001	0.02884
μ [Debye]			3.54322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70867466	Eh
Final Single Point Energy	-898.72060304
CPCM Dielectric	-0.0170675	Eh
Nuclear Repulsion	859.83651815	Eh
Dispersion correction	-0.011928383	Eh

Report data

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