Terbufos_CONF344_octanol

Title:	Terbufos_CONF344_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391375
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_CONF344_octanol
S	1.769298	-1.282586	0.761341
S	-0.048611	0.900399	1.646015
S	-0.590270	1.303104	-1.700097
P	-1.276053	0.645011	-0.022970
O	-1.639912	-0.906887	0.045858
O	-2.631099	1.313827	0.507497
C	3.180562	-1.430662	-0.416449
C	3.478882	-2.926706	-0.450815
C	2.770405	-0.949225	-1.800991
C	4.392067	-0.661018	0.090562
C	1.578461	0.505518	0.946479
C	-2.194038	-1.619933	-1.079034
C	-3.026740	2.664116	0.201160
C	-1.974987	-3.093701	-0.858091
C	-2.270561	3.694794	1.002484
H	2.613124	-3.504887	-0.780142
H	4.290191	-3.122135	-1.155224
H	3.787924	-3.303113	0.525543
H	1.908817	-1.502092	-2.176065
H	3.595986	-1.092955	-2.503051
H	2.517725	0.111483	-1.813565
H	5.243964	-0.830719	-0.572944
H	4.214749	0.415550	0.113905
H	4.680455	-0.978917	1.093263
H	2.296669	0.920901	1.653912
H	1.687783	1.029764	-0.003441
H	-3.257527	-1.384940	-1.158202
H	-1.705495	-1.291198	-1.998540
H	-2.912651	2.841501	-0.870201
H	-4.090357	2.698810	0.433259
H	-2.469723	-3.447486	0.046663
H	-2.389249	-3.645472	-1.702499
H	-0.912977	-3.331608	-0.792068
H	-2.351240	3.512266	2.074289
H	-1.214940	3.733389	0.733313
H	-2.697647	4.677922	0.799500

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	1.844121
S1	C11	1.807764
S2	C11	1.814565
S2	P4	2.087426
S3	P4	1.927729
P4	O5	1.595468
P4	O6	1.601518
O5	C12	1.442523
O6	C13	1.440019
C7	C8	1.525884
C7	C10	1.522221
C7	C9	1.522159
C8	H18	1.091084
C8	H16	1.091919
C8	H17	1.092065
C9	H21	1.090462
C9	H20	1.093220
C9	H19	1.090264
C10	H24	1.090705
C10	H23	1.091323
C10	H22	1.093054
C11	H25	1.090334
C11	H26	1.090474
C12	C14	1.506251
C12	H28	1.091894
C12	H27	1.092016
C13	H29	1.091923
C13	H30	1.089199
C13	C15	1.508716
C14	H31	1.090187
C14	H33	1.090332
C14	H32	1.090454
C15	H35	1.090082
C15	H34	1.090225
C15	H36	1.090938

Solvation input


CPCM Dielectric	-0.01655803Eh
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	-2042.19919888	Eh
Nuclear Repulsion	1713.93609402	Eh
Electronic Energy	-3756.13529290	Eh
One Electron Energy	-6223.63926181	Eh
Two Electron Energy	2467.50396892	Eh
Potential Energy	-4079.15666478	Eh
Kinetic Energy	2036.95746590	Eh
Virial Ratio	2.00257331
Dispersion correction	-0.017537994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.26733	-12.05478	0.21255
y	-7.79767	7.97859	0.18092
z	-7.17549	6.78860	-0.38689
μ [Debye]			1.21260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19919888	Eh
Final Single Point Energy	-2042.21673687
CPCM Dielectric	-0.01655803	Eh
Nuclear Repulsion	1713.93609402	Eh
Dispersion correction	-0.017537994	Eh

Report data

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