Terbufos_CONF290_octanol

Title:	Terbufos_CONF290_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391414
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_CONF290_octanol
S	2.686841	-1.579406	0.402436
S	-0.121524	-0.663129	0.850083
S	-0.918188	0.661182	-2.199909
P	-1.541737	0.157995	-0.449198
O	-2.780451	-0.838722	-0.543435
O	-2.131926	1.322402	0.480433
C	3.506733	-0.046943	-0.222632
C	2.703736	1.199269	0.120293
C	4.848185	-0.031382	0.504843
C	3.725668	-0.147144	-1.726032
C	1.035894	-1.502251	-0.297058
C	-3.460207	-1.387416	0.606176
C	-1.361658	2.499503	0.791404
C	-4.754853	-0.663154	0.876188
C	-2.289085	3.528864	1.382218
H	3.273581	2.084807	-0.174394
H	1.752367	1.237093	-0.413054
H	2.498332	1.271713	1.188875
H	5.438887	-0.925249	0.293008
H	4.723044	0.046416	1.586360
H	5.431225	0.831190	0.175496
H	4.316609	-1.025241	-1.988804
H	2.784771	-0.193439	-2.277732
H	4.261059	0.737132	-2.082351
H	1.026915	-0.988496	-1.259507
H	0.692787	-2.523778	-0.456538
H	-3.644906	-2.433263	0.361902
H	-2.810217	-1.370953	1.484517
H	-0.570542	2.234432	1.496729
H	-0.889683	2.879313	-0.117922
H	-5.277992	-1.169487	1.688921
H	-4.591897	0.370557	1.179394
H	-5.409331	-0.672886	0.004009
H	-3.059146	3.829105	0.671600
H	-2.771132	3.163652	2.289593
H	-1.712278	4.415971	1.645402

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	1.846991
S1	C11	1.794678
S2	C11	1.832942
S2	P4	2.092697
S3	P4	1.925357
P4	O5	1.592714
P4	O6	1.602617
O5	C12	1.443862
O6	C13	1.440688
C7	C8	1.521659
C7	C9	1.526092
C7	C10	1.522558
C8	H16	1.093500
C8	H17	1.091326
C8	H18	1.090553
C9	H21	1.091987
C9	H20	1.091509
C9	H19	1.092154
C10	H22	1.090557
C10	H23	1.091697
C10	H24	1.093412
C11	H26	1.089346
C11	H25	1.091024
C12	H28	1.092813
C12	C14	1.507836
C12	H27	1.089761
C13	C15	1.506242
C13	H30	1.092653
C13	H29	1.092525
C14	H32	1.089517
C14	H31	1.091138
C14	H33	1.090473
C15	H36	1.090381
C15	H35	1.090449
C15	H34	1.090008

Solvation input


CPCM Dielectric	-0.01668723Eh
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	-2042.20004537	Eh
Nuclear Repulsion	1688.84345161	Eh
Electronic Energy	-3731.04349697	Eh
One Electron Energy	-6172.65806723	Eh
Two Electron Energy	2441.61457025	Eh
Potential Energy	-4079.14678220	Eh
Kinetic Energy	2036.94673683	Eh
Virial Ratio	2.00257901
Dispersion correction	-0.017563726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.71714	-7.69109	0.02605
y	9.98902	-9.51031	0.47870
z	6.40430	-5.03845	1.36585
μ [Debye]			3.67937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20004537	Eh
Final Single Point Energy	-2042.21760909
CPCM Dielectric	-0.01668723	Eh
Nuclear Repulsion	1688.84345161	Eh
Dispersion correction	-0.017563726	Eh

Report data

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