Thiometon_CONF147_octanol

Title:	Thiometon_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390497
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_CONF147_octanol
S	-0.328149	1.341205	0.388345
S	3.249436	-1.110158	-0.532122
S	-1.263034	-1.946047	0.605884
P	-1.833532	-0.115875	0.476179
O	-2.788205	0.304610	1.682791
O	-2.762306	0.262773	-0.776840
C	1.205193	0.361743	0.590689
C	1.691725	-0.202289	-0.728014
C	4.453422	0.252680	-0.500001
C	4.715280	0.871797	-1.858112
C	-3.348244	1.616254	1.813350
C	-2.307786	0.015204	-2.107190
H	1.037224	-0.420636	1.329124
H	1.919387	1.071945	1.011210
H	1.813530	0.583672	-1.475128
H	0.967223	-0.915323	-1.124152
H	4.128011	1.004598	0.221699
H	5.368749	-0.184480	-0.096774
H	5.442026	1.682334	-1.769634
H	5.115788	0.137527	-2.557300
H	3.809764	1.294276	-2.295291
H	-4.114097	1.796282	1.059547
H	-2.582142	2.391434	1.748377
H	-3.801558	1.662902	2.800817
H	-1.452036	0.646893	-2.355101
H	-3.133393	0.256503	-2.773294
H	-2.034051	-1.032671	-2.242914

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	2.096896
S1	C7	1.830690
S2	C9	1.818775
S2	C8	1.813578
S3	P4	1.921411
P4	O5	1.595030
P4	O6	1.605008
O5	C11	1.432166
O6	C12	1.427484
C7	H14	1.091466
C7	H13	1.088860
C7	C8	1.514537
C8	H16	1.090984
C8	H15	1.091215
C9	H18	1.091570
C9	H17	1.091844
C9	C10	1.515368
C10	H19	1.092226
C10	H21	1.090676
C10	H20	1.090148
C11	H23	1.091805
C11	H24	1.087548
C11	H22	1.089569
C12	H27	1.091510
C12	H26	1.087909
C12	H25	1.092153

Solvation input


CPCM Dielectric	-0.01918123Eh
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	-1924.23642415	Eh
Nuclear Repulsion	1243.83999476	Eh
Electronic Energy	-3168.07641891	Eh
One Electron Energy	-5127.00250655	Eh
Two Electron Energy	1958.92608764	Eh
Potential Energy	-3843.84886105	Eh
Kinetic Energy	1919.61243691	Eh
Virial Ratio	2.00240881
Dispersion correction	-0.010942220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.37315	-13.07648	0.29666
y	9.75571	-7.26021	2.49550
z	-8.52251	7.72121	-0.80130
μ [Debye]			6.70458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.23642415	Eh
Final Single Point Energy	-1924.24736637
CPCM Dielectric	-0.01918123	Eh
Nuclear Repulsion	1243.83999476	Eh
Dispersion correction	-0.010942220	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License