Terbufos_CONF356_octanol

Title:	Terbufos_CONF356_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391366
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_CONF356_octanol
S	1.858285	-1.025860	0.869287
S	0.250265	1.415653	1.315195
S	-0.718919	0.608828	-1.849293
P	-1.190532	0.620238	0.019678
O	-1.628058	-0.763072	0.676011
O	-2.440806	1.516749	0.458299
C	3.236288	-1.550960	-0.237593
C	2.830325	-1.419867	-1.698825
C	4.494442	-0.743686	0.051324
C	3.459806	-3.018538	0.114377
C	1.767949	0.755782	0.578405
C	-1.723915	-2.005186	-0.044303
C	-2.568322	2.885009	0.019800
C	-3.102066	-2.191694	-0.626317
C	-3.751630	3.019472	-0.903361
H	3.641614	-1.772139	-2.341327
H	1.944470	-2.014203	-1.922584
H	2.621777	-0.387156	-1.980193
H	4.782229	-0.807760	1.101447
H	4.375783	0.310481	-0.204379
H	5.324862	-1.126538	-0.547516
H	3.766207	-3.145406	1.153984
H	2.562395	-3.617677	-0.051483
H	4.250240	-3.429947	-0.517102
H	2.581671	1.290901	1.069215
H	1.781575	0.998780	-0.484446
H	-0.957503	-2.047589	-0.819283
H	-1.496746	-2.777634	0.689303
H	-2.696619	3.486731	0.919714
H	-1.653961	3.222378	-0.474187
H	-3.323819	-1.438605	-1.383268
H	-3.161873	-3.171488	-1.102118
H	-3.872043	-2.148162	0.144605
H	-3.611069	2.440689	-1.816377
H	-4.673757	2.693790	-0.421125
H	-3.873126	4.066367	-1.183851

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	1.807490
S1	C7	1.843856
S2	C11	1.811534
S2	P4	2.094504
S3	P4	1.927590
P4	O6	1.599783
P4	O5	1.592403
O5	C12	1.439058
O6	C13	1.442455
C7	C10	1.525657
C7	C8	1.522232
C7	C9	1.522536
C8	H16	1.093204
C8	H17	1.089974
C8	H18	1.090483
C9	H21	1.093061
C9	H20	1.091207
C9	H19	1.090727
C10	H22	1.091219
C10	H23	1.091707
C10	H24	1.092158
C11	H25	1.090592
C11	H26	1.090360
C12	C14	1.507589
C12	H28	1.089247
C12	H27	1.090770
C13	H29	1.090126
C13	H30	1.092656
C13	C15	1.506826
C14	H33	1.090450
C14	H31	1.090547
C14	H32	1.090853
C15	H35	1.090385
C15	H34	1.090113
C15	H36	1.090608

Solvation input


CPCM Dielectric	-0.01621921Eh
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	-2042.19933470	Eh
Nuclear Repulsion	1714.52706417	Eh
Electronic Energy	-3756.72639887	Eh
One Electron Energy	-6224.68689506	Eh
Two Electron Energy	2467.96049619	Eh
Potential Energy	-4079.16234710	Eh
Kinetic Energy	2036.96301240	Eh
Virial Ratio	2.00257065
Dispersion correction	-0.017553730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.32468	-7.63494	0.68974
y	-9.53256	9.53686	0.00430
z	-8.65960	8.32465	-0.33494
μ [Debye]			1.94900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1993347	Eh
Final Single Point Energy	-2042.21688843
CPCM Dielectric	-0.01621921	Eh
Nuclear Repulsion	1714.52706417	Eh
Dispersion correction	-0.017553730	Eh

Report data

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