Terbufos_CONF326_octanol

Title:	Terbufos_CONF326_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391385
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF326_octanol
S	1.832462	-0.949032	1.039545
S	0.037663	1.415311	1.292155
S	-0.883709	0.557204	-1.889080
P	-1.366725	0.598641	-0.021692
O	-1.712410	-0.792480	0.673956
O	-2.657697	1.471123	0.352871
C	3.128065	-1.507412	-0.150035
C	2.578607	-1.526220	-1.568972
C	4.365240	-0.625871	-0.056437
C	3.457148	-2.927213	0.301024
C	1.589494	0.786772	0.592516
C	-2.452121	-1.831019	-0.003522
C	-3.107932	2.592863	-0.429348
C	-1.525441	-2.917777	-0.486719
C	-2.274684	3.831613	-0.213591
H	3.340317	-1.901760	-2.257271
H	1.704363	-2.172595	-1.649379
H	2.293539	-0.532584	-1.916660
H	4.769092	-0.606581	0.956418
H	4.162703	0.402383	-0.360764
H	5.144526	-1.008891	-0.720371
H	3.874364	-2.947013	1.309109
H	2.577872	-3.574209	0.283315
H	4.198062	-3.362296	-0.373308
H	2.363642	1.427953	1.014921
H	1.573339	0.933053	-0.487972
H	-3.155589	-2.215682	0.734778
H	-3.036069	-1.417389	-0.828667
H	-3.126192	2.314829	-1.485043
H	-4.136286	2.757163	-0.110072
H	-0.927980	-3.324844	0.329396
H	-2.117005	-3.732323	-0.906830
H	-0.851933	-2.555093	-1.263061
H	-2.725702	4.656975	-0.766047
H	-2.236499	4.116204	0.838137
H	-1.254810	3.710320	-0.579253

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	1.808835
S1	C7	1.845393
S2	C11	1.814590
S2	P4	2.089366
S3	P4	1.929290
P4	O6	1.602539
P4	O5	1.593312
O5	C12	1.443853
O6	C13	1.439750
C7	C10	1.525642
C7	C8	1.521723
C7	C9	1.521998
C8	H16	1.093155
C8	H17	1.090215
C8	H18	1.090625
C9	H21	1.093069
C9	H20	1.091303
C9	H19	1.090570
C10	H22	1.091190
C10	H23	1.091808
C10	H24	1.092234
C11	H25	1.090341
C11	H26	1.090465
C12	C14	1.507733
C12	H27	1.089917
C12	H28	1.092222
C13	C15	1.508428
C13	H29	1.091846
C13	H30	1.089240
C14	H31	1.090278
C14	H32	1.090837
C14	H33	1.089890
C15	H35	1.090221
C15	H34	1.090801
C15	H36	1.090213

Solvation input


CPCM Dielectric	-0.01661774Eh
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	-2042.19820151	Eh
Nuclear Repulsion	1721.72688299	Eh
Electronic Energy	-3763.92508450	Eh
One Electron Energy	-6239.22915938	Eh
Two Electron Energy	2475.30407488	Eh
Potential Energy	-4079.15000404	Eh
Kinetic Energy	2036.95180253	Eh
Virial Ratio	2.00257561
Dispersion correction	-0.018331581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.72338	-12.58812	0.13526
y	-9.26064	9.30909	0.04846
z	-7.54103	7.03204	-0.50899
μ [Debye]			1.34431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19820151	Eh
Final Single Point Energy	-2042.21653309
CPCM Dielectric	-0.01661774	Eh
Nuclear Repulsion	1721.72688299	Eh
Dispersion correction	-0.018331581	Eh

Report data

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