Thiometon_CONF90_octanol

Title:	Thiometon_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390323
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_CONF90_octanol
S	-0.548175	1.792220	0.199458
S	3.260503	0.383284	-1.606479
S	-0.463475	-1.528462	1.041654
P	-1.544420	0.005383	0.598861
O	-2.554777	0.543088	1.714821
O	-2.565365	-0.222361	-0.619235
C	1.194390	1.264992	0.025809
C	1.484510	0.651100	-1.329684
C	3.503312	-1.333620	-1.061119
C	3.483930	-1.550289	0.438576
C	-3.510581	-0.341361	2.312930
C	-2.138234	-0.796253	-1.851689
H	1.443563	0.600184	0.850635
H	1.757615	2.188914	0.161582
H	1.148991	1.323141	-2.120821
H	0.957504	-0.295151	-1.460562
H	2.766750	-1.965341	-1.560816
H	4.478202	-1.608988	-1.468895
H	4.213987	-0.916960	0.942043
H	2.501998	-1.348250	0.864700
H	3.727775	-2.590352	0.665711
H	-4.313988	-0.581153	1.616536
H	-3.924509	0.181732	3.171158
H	-3.038607	-1.263818	2.654254
H	-1.554908	-1.704176	-1.691858
H	-1.548667	-0.083054	-2.430225
H	-3.036272	-1.048589	-2.410721

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	2.084422
S1	C7	1.828840
S2	C8	1.817276
S2	C9	1.817727
S3	P4	1.928001
P4	O5	1.598535
P4	O6	1.605601
O5	C11	1.433020
O6	C12	1.425039
C7	H14	1.090545
C7	H13	1.088299
C7	C8	1.516046
C8	H16	1.090988
C8	H15	1.090922
C9	C10	1.515390
C9	H18	1.092025
C9	H17	1.091463
C10	H19	1.089756
C10	H21	1.092145
C10	H20	1.089308
C11	H23	1.086977
C11	H24	1.090958
C11	H22	1.089921
C12	H25	1.090935
C12	H27	1.087503
C12	H26	1.091305

Solvation input


CPCM Dielectric	-0.01561693Eh
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	-1924.23589868	Eh
Nuclear Repulsion	1266.61185450	Eh
Electronic Energy	-3190.84775318	Eh
One Electron Energy	-5172.52951239	Eh
Two Electron Energy	1981.68175921	Eh
Potential Energy	-3843.86205205	Eh
Kinetic Energy	1919.62615337	Eh
Virial Ratio	2.00240138
Dispersion correction	-0.012240433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.67493	-7.41923	-0.74430
y	-8.11824	7.59086	-0.52738
z	-2.82983	2.32872	-0.50110
μ [Debye]			2.64544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.23589868	Eh
Final Single Point Energy	-1924.24813911
CPCM Dielectric	-0.01561693	Eh
Nuclear Repulsion	1266.6118545	Eh
Dispersion correction	-0.012240433	Eh

Report data

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