Thiometon_CONF132_octanol

Title:	Thiometon_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390510
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_CONF132_octanol
S	-0.566608	1.281939	-0.682864
S	3.231869	-0.791360	0.348102
S	-1.478575	-1.990646	-0.466778
P	-1.833132	-0.188678	0.094635
O	-1.811717	-0.056211	1.686571
O	-3.268859	0.434849	-0.244677
C	1.010713	0.367115	-0.814348
C	1.628977	0.035220	0.529554
C	4.318498	0.620227	-0.013604
C	5.746671	0.128759	-0.167160
C	-2.078373	1.175902	2.363984
C	-3.799704	0.425675	-1.571758
H	1.651575	1.035054	-1.390259
H	0.840613	-0.529086	-1.408864
H	0.998944	-0.661750	1.083585
H	1.745456	0.929221	1.144129
H	3.991570	1.118744	-0.927061
H	4.248736	1.339400	0.804421
H	6.100292	-0.365401	0.738484
H	5.843882	-0.572683	-0.996226
H	6.409894	0.971219	-0.366076
H	-1.560540	2.017079	1.899373
H	-1.708992	1.060032	3.380016
H	-3.148145	1.380677	2.392849
H	-3.307176	1.172616	-2.195662
H	-4.856088	0.670388	-1.489743
H	-3.696529	-0.556620	-2.034674

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	2.090766
S1	C7	1.828150
S2	C8	1.812573
S2	C9	1.817738
S3	P4	1.920412
P4	O6	1.601634
P4	O5	1.597581
O5	C11	1.431117
O6	C12	1.429344
C7	H14	1.088834
C7	H13	1.090193
C7	C8	1.516073
C8	H15	1.090715
C8	H16	1.091104
C9	H18	1.091440
C9	H17	1.090782
C9	C10	1.518156
C10	H20	1.090331
C10	H19	1.090611
C10	H21	1.090491
C11	H23	1.087285
C11	H24	1.089577
C11	H22	1.091601
C12	H26	1.087455
C12	H27	1.090798
C12	H25	1.090762

Solvation input


CPCM Dielectric	-0.01863788Eh
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	-1924.23823176	Eh
Nuclear Repulsion	1240.54344093	Eh
Electronic Energy	-3164.78167269	Eh
One Electron Energy	-5120.52888463	Eh
Two Electron Energy	1955.74721194	Eh
Potential Energy	-3843.85417825	Eh
Kinetic Energy	1919.61594648	Eh
Virial Ratio	2.00240792
Dispersion correction	-0.010665667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.47622	-14.44913	0.02709
y	8.97489	-6.35858	2.61631
z	0.29586	-0.41959	-0.12373
μ [Debye]			6.65791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.23823176	Eh
Final Single Point Energy	-1924.24889743
CPCM Dielectric	-0.01863788	Eh
Nuclear Repulsion	1240.54344093	Eh
Dispersion correction	-0.010665667	Eh

Report data

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