prothiocarb_CONF43_octanol

Title:	prothiocarb_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397823
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_CONF43_octanol
S	-2.220619	0.861816	-0.431896
O	-1.622144	-1.720993	-0.278048
N	2.945101	0.814486	0.051565
N	0.067170	-0.317077	-0.845566
C	1.860769	-1.380748	0.497906
C	2.290183	-0.022510	1.039978
C	1.137071	-1.293971	-0.840737
C	4.226446	0.281407	-0.354532
C	3.082528	2.173178	0.526861
C	-1.193923	-0.603842	-0.498465
C	-3.840689	0.141693	-0.048171
C	-4.030076	-0.205094	1.413644
H	2.716911	-2.049940	0.378809
H	1.211743	-1.851193	1.241387
H	2.921157	-0.175046	1.932846
H	1.401707	0.510761	1.389169
H	0.730881	-2.267337	-1.113124
H	1.831775	-1.013846	-1.631856
H	4.948136	0.207084	0.475077
H	4.669962	0.919152	-1.121219
H	4.120269	-0.713833	-0.787928
H	3.519518	2.801836	-0.251379
H	3.718336	2.265819	1.422214
H	2.103830	2.589149	0.772933
H	0.343390	0.647703	-0.958427
H	-4.555595	0.905908	-0.358244
H	-4.000229	-0.720251	-0.695763
H	-3.325065	-0.965808	1.744512
H	-3.909952	0.671838	2.049666
H	-5.037707	-0.595307	1.570443

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	1.813959
S1	C10	1.790723
O2	C10	1.216546
N3	C8	1.446006
N3	C9	1.445972
N3	C6	1.451358
N4	H25	1.009869
N4	C10	1.339055
N4	C7	1.448804
C5	C6	1.524155
C5	H13	1.093152
C5	H14	1.093306
C5	C7	1.524216
C6	H16	1.093482
C6	H15	1.103906
C7	H17	1.089324
C7	H18	1.089474
C8	H20	1.091437
C8	H19	1.102094
C8	H21	1.090692
C9	H23	1.102040
C9	H24	1.091528
C9	H22	1.091709
C11	H26	1.091449
C11	C12	1.514276
C11	H27	1.089851
C12	H30	1.091866
C12	H29	1.089937
C12	H28	1.088669

Solvation input


CPCM Dielectric	-0.01743408Eh
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	-898.70861909	Eh
Nuclear Repulsion	850.37592501	Eh
Electronic Energy	-1749.08454410	Eh
One Electron Energy	-2917.30080014	Eh
Two Electron Energy	1168.21625604	Eh
Potential Energy	-1794.36483332	Eh
Kinetic Energy	895.65621423	Eh
Virial Ratio	2.00340801
Dispersion correction	-0.011510931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.54912	-11.48650	1.06261
y	1.28553	-0.41629	0.86925
z	5.90610	-5.73266	0.17343
μ [Debye]			3.51726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70861909	Eh
Final Single Point Energy	-898.72013002
CPCM Dielectric	-0.01743408	Eh
Nuclear Repulsion	850.37592501	Eh
Dispersion correction	-0.011510931	Eh

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