Terbufos_CONF593_octanol

Title:	Terbufos_CONF593_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391240
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_CONF593_octanol
S	2.663444	-1.349610	-0.780605
S	-0.103816	-0.891108	0.315285
S	-2.234326	0.010462	-2.168970
P	-1.702718	0.284137	-0.342685
O	-2.779768	0.000622	0.806635
O	-1.291346	1.804592	-0.074928
C	3.477037	-0.175759	0.400574
C	4.968878	-0.343474	0.119026
C	3.051162	1.260335	0.140683
C	3.173630	-0.579369	1.838715
C	1.039202	-0.664813	-1.100626
C	-3.855137	-0.948018	0.657740
C	-0.974367	2.309435	1.238510
C	-3.393370	-2.380162	0.776983
C	-0.234329	3.612667	1.081840
H	5.545193	0.259278	0.824337
H	5.293847	-1.379786	0.237254
H	5.228335	-0.020826	-0.890323
H	2.001248	1.430455	0.385539
H	3.216800	1.557504	-0.896129
H	3.637883	1.928866	0.775075
H	3.483976	-1.605350	2.040418
H	3.713227	0.073434	2.529937
H	2.111456	-0.497072	2.069183
H	1.095044	0.386795	-1.374902
H	0.643019	-1.214066	-1.954162
H	-4.555686	-0.698121	1.452588
H	-4.357547	-0.778526	-0.297124
H	-1.902235	2.456066	1.794107
H	-0.363973	1.584933	1.783844
H	-2.742681	-2.672270	-0.047576
H	-2.870510	-2.559988	1.716727
H	-4.267423	-3.032075	0.751129
H	-0.017636	4.017717	2.071002
H	0.713935	3.478862	0.559775
H	-0.829101	4.351137	0.543312

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	1.853387
S1	C11	1.791514
S2	P4	2.090601
S2	C11	1.833713
S3	P4	1.921672
P4	O6	1.597718
P4	O5	1.600423
O5	C12	1.441702
O6	C13	1.442381
C7	C10	1.524207
C7	C8	1.527412
C7	C9	1.520289
C8	H18	1.090965
C8	H17	1.092486
C8	H16	1.092205
C9	H20	1.091203
C9	H19	1.091428
C9	H21	1.092533
C10	H22	1.090704
C10	H24	1.090001
C10	H23	1.093208
C11	H26	1.089570
C11	H25	1.088221
C12	H28	1.092204
C12	H27	1.088577
C12	C14	1.509465
C13	H30	1.093103
C13	H29	1.091388
C13	C15	1.506856
C14	H33	1.090701
C14	H32	1.090339
C14	H31	1.090239
C15	H36	1.090460
C15	H34	1.090625
C15	H35	1.090715

Solvation input


CPCM Dielectric	-0.01773442Eh
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	-2042.19925682	Eh
Nuclear Repulsion	1696.33839417	Eh
Electronic Energy	-3738.53765099	Eh
One Electron Energy	-6187.43267792	Eh
Two Electron Energy	2448.89502694	Eh
Potential Energy	-4079.14412687	Eh
Kinetic Energy	2036.94487005	Eh
Virial Ratio	2.00257954
Dispersion correction	-0.017979059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.66881	-15.17077	0.49803
y	6.57036	-5.80374	0.76662
z	14.07037	-12.01819	2.05218
μ [Debye]			5.71039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19925682	Eh
Final Single Point Energy	-2042.21723588
CPCM Dielectric	-0.01773442	Eh
Nuclear Repulsion	1696.33839417	Eh
Dispersion correction	-0.017979059	Eh

Report data

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