Terbufos_CONF300_octanol

Title:	Terbufos_CONF300_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391407
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_CONF300_octanol
S	2.008445	-0.153488	1.215416
S	0.007294	-0.706023	-1.070972
S	-2.741138	0.939379	-1.713678
P	-1.635557	0.287458	-0.276585
O	-2.316621	-0.682076	0.797105
O	-1.057130	1.333636	0.783566
C	3.607671	-0.468334	0.351424
C	4.148415	-1.840520	0.729614
C	3.461420	-0.344083	-1.158098
C	4.534983	0.622841	0.878716
C	0.868656	-1.299114	0.437459
C	-3.363611	-1.607361	0.447270
C	-0.336805	2.502850	0.343216
C	-2.876511	-2.789147	-0.356184
C	-1.227699	3.719597	0.372036
H	4.290292	-1.932368	1.806768
H	3.488972	-2.647943	0.406219
H	5.115532	-2.007191	0.248050
H	3.026235	0.612666	-1.447070
H	2.847538	-1.140622	-1.581718
H	4.445698	-0.421774	-1.627637
H	4.636316	0.582876	1.964969
H	5.531890	0.493994	0.451960
H	4.183154	1.619146	0.606539
H	1.376889	-2.217756	0.143266
H	0.125236	-1.588847	1.178787
H	-3.768402	-1.933972	1.403956
H	-4.153255	-1.073477	-0.085345
H	0.501520	2.608619	1.029594
H	0.083082	2.345414	-0.653923
H	-2.055958	-3.308148	0.140227
H	-3.699822	-3.496727	-0.463539
H	-2.554578	-2.506598	-1.358184
H	-2.042326	3.639539	-0.347209
H	-1.652030	3.879611	1.363794
H	-0.638597	4.601129	0.115902

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	1.793543
S1	C7	1.844759
S2	P4	2.077743
S2	C11	1.835501
S3	P4	1.926797
P4	O6	1.597807
P4	O5	1.598954
O5	C12	1.440391
O6	C13	1.442164
C7	C8	1.522605
C7	C10	1.525977
C7	C9	1.521672
C8	H17	1.091504
C8	H16	1.090333
C8	H18	1.093160
C9	H21	1.093300
C9	H19	1.090073
C9	H20	1.091228
C10	H22	1.091701
C10	H24	1.091095
C10	H23	1.092037
C11	H26	1.089122
C11	H25	1.090300
C12	H28	1.091901
C12	H27	1.088935
C12	C14	1.509776
C13	C15	1.508309
C13	H30	1.093333
C13	H29	1.088619
C14	H33	1.089715
C14	H32	1.090888
C14	H31	1.090455
C15	H35	1.090525
C15	H36	1.090754
C15	H34	1.089651

Solvation input


CPCM Dielectric	-0.01797289Eh
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	-2042.20038390	Eh
Nuclear Repulsion	1709.91614824	Eh
Electronic Energy	-3752.11653213	Eh
One Electron Energy	-6214.99202803	Eh
Two Electron Energy	2462.87549589	Eh
Potential Energy	-4079.15630958	Eh
Kinetic Energy	2036.95592568	Eh
Virial Ratio	2.00257465
Dispersion correction	-0.018005936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.51906	-17.94131	1.57776
y	-3.89540	2.75013	-1.14528
z	3.77803	-3.15331	0.62473
μ [Debye]			5.20371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.2003839	Eh
Final Single Point Energy	-2042.21838983
CPCM Dielectric	-0.01797289	Eh
Nuclear Repulsion	1709.91614824	Eh
Dispersion correction	-0.018005936	Eh

Report data

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