Terbufos_CONF291_octanol

Title:	Terbufos_CONF291_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391413
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_CONF291_octanol
S	2.615484	-1.631239	0.611067
S	-0.173920	-0.580710	0.895911
S	-0.744347	0.657265	-2.223477
P	-1.502813	0.227254	-0.506543
O	-2.758537	-0.743279	-0.643200
O	-2.120827	1.436547	0.344768
C	3.526170	-0.175072	-0.068297
C	3.776953	-0.356746	-1.558948
C	2.782430	1.125096	0.197746
C	4.850950	-0.191176	0.689196
C	0.997053	-1.521014	-0.157305
C	-3.519434	-1.231798	0.483420
C	-1.342262	2.604028	0.669588
C	-4.857405	-0.541471	0.566733
C	-2.261481	3.628872	1.281149
H	4.342171	0.494123	-1.948215
H	4.351234	-1.261616	-1.760457
H	2.848917	-0.410820	-2.130203
H	2.570482	1.262778	1.258259
H	1.839118	1.180426	-0.347476
H	3.396826	1.966108	-0.134634
H	4.708723	-0.058380	1.762809
H	5.400972	-1.120853	0.530221
H	5.482228	0.626526	0.335025
H	1.044927	-1.057037	-1.143510
H	0.618205	-2.534501	-0.280305
H	-3.642473	-2.301580	0.315161
H	-2.959411	-1.113918	1.414208
H	-0.549251	2.327881	1.368688
H	-0.872493	2.992322	-0.237338
H	-5.440082	-0.995817	1.369396
H	-4.756471	0.520653	0.788699
H	-5.423607	-0.653261	-0.358279
H	-3.038250	3.939697	0.582399
H	-2.734874	3.253112	2.188761
H	-1.679709	4.511217	1.549242

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	1.794955
S1	C7	1.846972
S2	C11	1.834288
S2	P4	2.094192
S3	P4	1.925628
P4	O5	1.592938
P4	O6	1.602829
O5	C12	1.444606
O6	C13	1.440376
C7	C10	1.526138
C7	C9	1.521304
C7	C8	1.522478
C8	H17	1.090502
C8	H18	1.091104
C8	H16	1.093151
C9	H19	1.090214
C9	H21	1.093280
C9	H20	1.090947
C10	H22	1.091104
C10	H24	1.092056
C10	H23	1.091832
C11	H26	1.088949
C11	H25	1.090948
C12	H28	1.092652
C12	C14	1.507866
C12	H27	1.089901
C13	C15	1.506412
C13	H30	1.092689
C13	H29	1.092641
C14	H32	1.089754
C14	H31	1.090968
C14	H33	1.090288
C15	H36	1.090351
C15	H35	1.090438
C15	H34	1.090061

Solvation input


CPCM Dielectric	-0.01672031Eh
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	-2042.20027981	Eh
Nuclear Repulsion	1686.93825158	Eh
Electronic Energy	-3729.13853140	Eh
One Electron Energy	-6168.85936151	Eh
Two Electron Energy	2439.72083012	Eh
Potential Energy	-4079.14011369	Eh
Kinetic Energy	2036.93983388	Eh
Virial Ratio	2.00258252
Dispersion correction	-0.017465400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.50443	-7.58769	-0.08326
y	9.39919	-8.90968	0.48952
z	6.12045	-4.79258	1.32787
μ [Debye]			3.60344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20027981	Eh
Final Single Point Energy	-2042.21774521
CPCM Dielectric	-0.01672031	Eh
Nuclear Repulsion	1686.93825158	Eh
Dispersion correction	-0.017465400	Eh

Report data

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