Thiometon_CONF301_octanol

Title:	Thiometon_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390399
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Thiometon_CONF301_octanol
S	-0.229943	1.558315	0.375882
S	3.049974	-1.159133	-0.898423
S	-1.305687	-1.589255	1.169943
P	-1.782741	0.179574	0.568752
O	-2.744206	1.058429	1.496708
O	-2.608369	0.224146	-0.809520
C	1.256885	0.494606	0.407001
C	1.507917	-0.208433	-0.911043
C	4.280852	0.172156	-1.042642
C	5.660382	-0.428275	-1.239209
C	-4.054742	0.581453	1.830602
C	-2.202577	-0.534626	-1.946289
H	1.170360	-0.210940	1.232231
H	2.061302	1.191646	0.646295
H	1.528119	0.501713	-1.739694
H	0.715488	-0.929878	-1.114671
H	4.015092	0.803684	-1.892835
H	4.264884	0.794816	-0.146871
H	5.945144	-1.065549	-0.400815
H	5.714345	-1.023100	-2.151650
H	6.403260	0.366699	-1.314987
H	-4.025012	-0.452373	2.177901
H	-4.728642	0.659606	0.977808
H	-4.420836	1.214198	2.635169
H	-1.270120	-0.150312	-2.364346
H	-2.989335	-0.432034	-2.690438
H	-2.081901	-1.590509	-1.700256

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	P4	2.085499
S1	C7	1.828415
S2	C9	1.818843
S2	C8	1.811610
S3	P4	1.928151
P4	O5	1.599345
P4	O6	1.607259
O5	C11	1.434049
O6	C12	1.425709
C7	H14	1.090969
C7	H13	1.089168
C7	C8	1.514768
C8	H16	1.090821
C8	H15	1.091503
C9	H18	1.091039
C9	H17	1.091918
C9	C10	1.517320
C10	H20	1.090540
C10	H19	1.090923
C10	H21	1.090685
C11	H24	1.087069
C11	H23	1.089728
C11	H22	1.091007
C12	H27	1.090864
C12	H25	1.091762
C12	H26	1.087783

Solvation input


CPCM Dielectric	-0.01776292Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1924.23731150	Eh
Nuclear Repulsion	1237.15865940	Eh
Electronic Energy	-3161.39597090	Eh
One Electron Energy	-5113.71067685	Eh
Two Electron Energy	1952.31470595	Eh
Potential Energy	-3843.84695904	Eh
Kinetic Energy	1919.60964754	Eh
Virial Ratio	2.00241073
Dispersion correction	-0.010844078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.14188	-13.21133	-0.06945
y	0.20172	0.81843	1.02015
z	-8.23065	7.21239	-1.01826
μ [Debye]			3.66792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.2373115	Eh
Final Single Point Energy	-1924.24815558
CPCM Dielectric	-0.01776292	Eh
Nuclear Repulsion	1237.1586594	Eh
Dispersion correction	-0.010844078	Eh

Report data

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