Terbufos_CONF431_octanol

Title:	Terbufos_CONF431_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391328
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_CONF431_octanol
S	1.777011	-0.845142	1.360318
S	0.807760	0.909514	-1.022517
S	-2.254409	0.868733	-2.245407
P	-1.227312	0.915467	-0.619228
O	-1.490723	-0.268092	0.429803
O	-1.398942	2.193317	0.324859
C	3.125561	-1.643273	0.380922
C	3.678505	-2.713016	1.318810
C	2.552875	-2.299622	-0.869600
C	4.218577	-0.650012	0.020548
C	1.556205	0.785169	0.651177
C	-1.521951	-1.637982	-0.010828
C	-2.662352	2.869664	0.496440
C	-1.754465	-2.516541	1.189127
C	-3.648765	2.079284	1.319229
H	4.141834	-2.276405	2.204237
H	2.902422	-3.406895	1.648451
H	4.437325	-3.298852	0.795837
H	1.797376	-3.044376	-0.616540
H	3.349453	-2.807351	-1.419990
H	2.098355	-1.572843	-1.541727
H	3.888252	0.089027	-0.710782
H	4.596942	-0.121499	0.896969
H	5.056446	-1.186068	-0.431230
H	0.953642	1.351858	1.360090
H	2.505248	1.314607	0.572293
H	-2.320954	-1.758966	-0.745716
H	-0.573525	-1.886795	-0.493078
H	-2.404666	3.803873	0.993603
H	-3.074295	3.114499	-0.484763
H	-0.949123	-2.421052	1.916840
H	-2.701276	-2.286860	1.678892
H	-1.792524	-3.556935	0.864483
H	-3.994291	1.183545	0.802729
H	-3.228847	1.789491	2.282555
H	-4.522741	2.703539	1.510849

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	1.791522
S1	C7	1.847922
S2	C11	1.837630
S2	P4	2.074656
S3	P4	1.923947
P4	O6	1.598017
P4	O5	1.603329
O5	C12	1.439350
O6	C13	1.443291
C7	C9	1.523998
C7	C8	1.526346
C7	C10	1.520237
C8	H18	1.092022
C8	H16	1.090543
C8	H17	1.091987
C9	H21	1.089289
C9	H19	1.090631
C9	H20	1.093277
C10	H24	1.092467
C10	H22	1.090934
C10	H23	1.091146
C11	H25	1.089393
C11	H26	1.089592
C12	H28	1.092696
C12	H27	1.092293
C12	C14	1.505264
C13	H29	1.089183
C13	H30	1.091971
C13	C15	1.508209
C14	H31	1.089615
C14	H32	1.090447
C14	H33	1.090533
C15	H35	1.090095
C15	H36	1.090984
C15	H34	1.090188

Solvation input


CPCM Dielectric	-0.01663174Eh
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	-2042.20011903	Eh
Nuclear Repulsion	1716.40928300	Eh
Electronic Energy	-3758.60940203	Eh
One Electron Energy	-6227.99179904	Eh
Two Electron Energy	2469.38239701	Eh
Potential Energy	-4079.16081454	Eh
Kinetic Energy	2036.96069550	Eh
Virial Ratio	2.00257218
Dispersion correction	-0.018553107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.37400	-9.41378	0.96023
y	-14.59237	14.13635	-0.45602
z	11.21943	-9.87498	1.34444
μ [Debye]			4.35644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20011903	Eh
Final Single Point Energy	-2042.21867214
CPCM Dielectric	-0.01663174	Eh
Nuclear Repulsion	1716.409283	Eh
Dispersion correction	-0.018553107	Eh

Report data

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