Terbufos_CONF36_octanol

Title:	Terbufos_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391363
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_CONF36_octanol
S	2.114231	0.405020	-0.864792
S	-0.152084	-1.290697	0.394357
S	-1.958401	-0.004459	-2.194398
P	-1.577488	0.066102	-0.310591
O	-2.778602	-0.234224	0.706418
O	-1.108394	1.522596	0.131524
C	3.493930	0.049721	0.305760
C	2.976651	-0.345140	1.681091
C	4.405329	-1.031719	-0.258720
C	4.248039	1.374506	0.390678
C	1.146355	-1.105980	-0.880668
C	-3.874566	-1.117593	0.399637
C	-0.792166	1.883081	1.490308
C	-3.490639	-2.575251	0.465332
C	0.097534	3.098768	1.462975
H	2.461362	-1.306495	1.670233
H	3.818242	-0.440448	2.372782
H	2.292540	0.401364	2.086742
H	5.247842	-1.198045	0.417130
H	4.806396	-0.749581	-1.232273
H	3.892973	-1.988953	-0.368744
H	4.615149	1.700029	-0.584528
H	3.625500	2.170625	0.803316
H	5.114403	1.259071	1.045353
H	0.667501	-1.179299	-1.858243
H	1.779628	-1.987452	-0.773893
H	-4.633315	-0.883933	1.144891
H	-4.279618	-0.862828	-0.581777
H	-1.722744	2.090146	2.022721
H	-0.290216	1.052945	1.994027
H	-2.789712	-2.853137	-0.321514
H	-3.053980	-2.834598	1.430194
H	-4.389154	-3.179534	0.333523
H	1.040180	2.888874	0.956278
H	-0.385533	3.941586	0.966611
H	0.321701	3.400175	2.486721

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	1.843909
S1	C11	1.794480
S2	P4	2.090366
S2	C11	1.829140
S3	P4	1.923227
P4	O6	1.592762
P4	O5	1.602242
O5	C12	1.440692
O6	C13	1.440918
C7	C8	1.521522
C7	C10	1.526744
C7	C9	1.522760
C8	H18	1.090793
C8	H17	1.093524
C8	H16	1.090800
C9	H19	1.092825
C9	H21	1.091289
C9	H20	1.090074
C10	H23	1.091618
C10	H22	1.091678
C10	H24	1.092022
C11	H25	1.091022
C11	H26	1.090609
C12	H27	1.088899
C12	C14	1.508802
C12	H28	1.091854
C13	H30	1.093075
C13	H29	1.091932
C13	C15	1.506721
C14	H32	1.090363
C14	H31	1.089792
C14	H33	1.090807
C15	H35	1.090905
C15	H36	1.090483
C15	H34	1.090586

Solvation input


CPCM Dielectric	-0.01916692Eh
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	-2042.19985817	Eh
Nuclear Repulsion	1721.31025956	Eh
Electronic Energy	-3763.51011773	Eh
One Electron Energy	-6237.99523667	Eh
Two Electron Energy	2474.48511893	Eh
Potential Energy	-4079.15613413	Eh
Kinetic Energy	2036.95627595	Eh
Virial Ratio	2.00257422
Dispersion correction	-0.018457060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.98140	-17.08423	0.89717
y	-0.30026	-0.52111	-0.82136
z	13.95221	-11.75936	2.19285
μ [Debye]			6.37385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19985817	Eh
Final Single Point Energy	-2042.21831523
CPCM Dielectric	-0.01916692	Eh
Nuclear Repulsion	1721.31025956	Eh
Dispersion correction	-0.018457060	Eh

Report data

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