Terbufos_CONF276_octanol

Title:	Terbufos_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391425
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_CONF276_octanol
S	1.669980	-1.568463	-0.743938
S	0.777877	1.370463	-0.261257
S	-1.903130	-0.172016	-1.706192
P	-1.170327	0.654748	-0.124995
O	-1.139491	-0.220850	1.207592
O	-1.934884	1.962140	0.401105
C	2.978535	-1.540120	0.558371
C	4.187084	-0.729498	0.115815
C	2.426900	-1.014618	1.878175
C	3.360454	-3.010909	0.711081
C	1.537350	0.112065	-1.349767
C	-2.253320	-1.064029	1.581397
C	-2.290121	3.046863	-0.474845
C	-1.923238	-2.514924	1.338697
C	-3.545794	3.696005	0.048962
H	3.967486	0.336006	0.034207
H	4.982711	-0.830303	0.858115
H	4.579826	-1.073185	-0.842138
H	1.565005	-1.593799	2.211039
H	2.124917	0.029195	1.809357
H	3.195877	-1.086588	2.651922
H	4.097294	-3.115375	1.510496
H	2.500934	-3.629308	0.979154
H	3.798006	-3.415013	-0.202864
H	2.508043	0.526174	-1.623238
H	0.946727	0.055806	-2.265221
H	-2.427010	-0.869970	2.640262
H	-3.158485	-0.774710	1.041961
H	-1.461105	3.757607	-0.498386
H	-2.443798	2.675072	-1.490902
H	-2.746037	-3.134982	1.697050
H	-1.783578	-2.720834	0.277582
H	-1.021404	-2.815424	1.873860
H	-4.386830	3.001758	0.038861
H	-3.413188	4.069256	1.065112
H	-3.803240	4.543974	-0.586693

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	C7	1.846382
S1	C11	1.791311
S2	C11	1.828994
S2	P4	2.079979
S3	P4	1.928918
P4	O6	1.603310
P4	O5	1.594807
O5	C12	1.446131
O6	C13	1.438786
C7	C10	1.527221
C7	C8	1.521037
C7	C9	1.523921
C8	H18	1.090890
C8	H17	1.092791
C8	H16	1.090955
C9	H20	1.088795
C9	H21	1.093247
C9	H19	1.090464
C10	H23	1.092271
C10	H24	1.090893
C10	H22	1.092205
C11	H25	1.090192
C11	H26	1.090897
C12	C14	1.507632
C12	H27	1.090423
C12	H28	1.092712
C13	H29	1.092236
C13	H30	1.092802
C13	C15	1.507473
C14	H33	1.090873
C14	H31	1.090819
C14	H32	1.089894
C15	H34	1.090606
C15	H35	1.090624
C15	H36	1.090590

Solvation input


CPCM Dielectric	-0.01669999Eh
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	-2042.19945928	Eh
Nuclear Repulsion	1720.32740382	Eh
Electronic Energy	-3762.52686310	Eh
One Electron Energy	-6236.46765723	Eh
Two Electron Energy	2473.94079413	Eh
Potential Energy	-4079.15357540	Eh
Kinetic Energy	2036.95411612	Eh
Virial Ratio	2.00257509
Dispersion correction	-0.017874059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.55834	-7.93527	0.62307
y	-5.84168	6.45116	0.60948
z	10.75754	-9.86584	0.89170
μ [Debye]			3.16942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19945928	Eh
Final Single Point Energy	-2042.21733334
CPCM Dielectric	-0.01669999	Eh
Nuclear Repulsion	1720.32740382	Eh
Dispersion correction	-0.017874059	Eh

Report data

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