Terbufos_CONF575_octanol

Title:	Terbufos_CONF575_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391248
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_CONF575_octanol
S	1.724846	-1.099648	1.131065
S	0.631012	0.908711	-0.961293
S	-2.477709	0.949713	-2.031059
P	-1.375092	0.795486	-0.459793
O	-1.562795	-0.536360	0.413105
O	-1.541578	1.907782	0.672958
C	3.335527	-1.566688	0.359268
C	3.471318	-3.054126	0.673780
C	3.315393	-1.351185	-1.146717
C	4.477368	-0.791719	1.001839
C	1.479729	0.609794	0.640963
C	-1.564764	-1.827055	-0.224908
C	-2.851382	2.363265	1.086766
C	-1.740381	-2.883625	0.833336
C	-3.159176	3.706945	0.477643
H	4.418893	-3.425385	0.277867
H	3.467794	-3.246632	1.748299
H	2.670548	-3.640293	0.220172
H	2.483145	-1.872447	-1.620020
H	4.242630	-1.732108	-1.582566
H	3.251605	-0.295067	-1.412680
H	5.430372	-1.111677	0.572507
H	4.396291	0.283074	0.831420
H	4.520955	-0.960680	2.078152
H	0.926218	1.109672	1.434295
H	2.432780	1.133465	0.560377
H	-2.378325	-1.865532	-0.952991
H	-0.622155	-1.968831	-0.759281
H	-3.616977	1.630071	0.823974
H	-2.812329	2.421451	2.174096
H	-2.682352	-2.763726	1.369500
H	-1.751609	-3.864313	0.356514
H	-0.922377	-2.870529	1.553407
H	-3.238169	3.645212	-0.607406
H	-4.113350	4.067028	0.864632
H	-2.396847	4.444080	0.731219

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	1.795125
S1	C7	1.846101
S2	C11	1.837633
S2	P4	2.070936
S3	P4	1.925728
P4	O5	1.603433
P4	O6	1.596260
O5	C12	1.439777
O6	C13	1.447166
C7	C8	1.526378
C7	C9	1.521459
C7	C10	1.522260
C8	H16	1.092007
C8	H17	1.091633
C8	H18	1.091139
C9	H20	1.093085
C9	H19	1.090122
C9	H21	1.090959
C10	H22	1.093122
C10	H24	1.090366
C10	H23	1.091236
C11	H26	1.090427
C11	H25	1.088866
C12	H27	1.092459
C12	H28	1.092779
C12	C14	1.505677
C13	H29	1.092140
C13	H30	1.089586
C13	C15	1.507065
C14	H32	1.090520
C14	H31	1.090485
C14	H33	1.089864
C15	H36	1.090328
C15	H34	1.089671
C15	H35	1.090811

Solvation input


CPCM Dielectric	-0.01768350Eh
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	-2042.20155134	Eh
Nuclear Repulsion	1698.44247376	Eh
Electronic Energy	-3740.64402510	Eh
One Electron Energy	-6192.10581153	Eh
Two Electron Energy	2451.46178643	Eh
Potential Energy	-4079.14931594	Eh
Kinetic Energy	2036.94776460	Eh
Virial Ratio	2.00257924
Dispersion correction	-0.017528856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.11783	-12.86471	1.25312
y	-11.07565	10.51389	-0.56177
z	8.82414	-7.45667	1.36747
μ [Debye]			4.92601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20155134	Eh
Final Single Point Energy	-2042.21908019
CPCM Dielectric	-0.0176835	Eh
Nuclear Repulsion	1698.44247376	Eh
Dispersion correction	-0.017528856	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License