Terbufos_CONF42_octanol

Title:	Terbufos_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391332
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_CONF42_octanol
S	2.022079	0.263867	-0.943600
S	-0.106216	-1.607927	0.307862
S	-1.684489	0.563231	-1.780893
P	-1.350618	0.046394	0.047322
O	-2.601892	-0.357608	0.959396
O	-0.727511	1.177460	0.987845
C	3.400635	-0.022101	0.247602
C	2.892537	-0.521003	1.592087
C	4.412678	-0.994883	-0.341536
C	4.029560	1.359391	0.409105
C	1.130817	-1.292730	-1.004701
C	-3.333956	-1.595034	0.898306
C	-0.558621	2.547911	0.589618
C	-3.987436	-1.873241	-0.433044
C	-1.824145	3.343386	0.793665
H	2.491733	-1.532897	1.533539
H	3.721282	-0.544064	2.304653
H	2.115758	0.126629	1.998849
H	3.980561	-1.981400	-0.518196
H	5.246309	-1.129437	0.352647
H	4.818245	-0.629426	-1.285465
H	3.330498	2.072359	0.849633
H	4.894558	1.290317	1.072060
H	4.377055	1.766472	-0.542251
H	0.618269	-1.324352	-1.965344
H	1.806566	-2.148017	-0.969630
H	-2.676311	-2.419143	1.185073
H	-4.088511	-1.497558	1.677780
H	0.248401	2.925989	1.216760
H	-0.223089	2.596658	-0.447176
H	-4.620202	-2.755073	-0.323295
H	-4.619491	-1.045896	-0.754716
H	-3.262592	-2.082450	-1.218547
H	-1.636809	4.388361	0.542348
H	-2.630669	2.987537	0.151500
H	-2.161350	3.304210	1.829904

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	1.844222
S1	C11	1.794735
S2	P4	2.086431
S2	C11	1.830962
S3	P4	1.928979
P4	O6	1.597547
P4	O5	1.600245
O5	C12	1.439053
O6	C13	1.437096
C7	C10	1.526483
C7	C8	1.521416
C7	C9	1.522373
C8	H17	1.093206
C8	H18	1.090077
C8	H16	1.089955
C9	H19	1.091398
C9	H20	1.093131
C9	H21	1.090434
C10	H22	1.091364
C10	H24	1.091580
C10	H23	1.092017
C11	H26	1.090588
C11	H25	1.089284
C12	H27	1.092652
C12	H28	1.089236
C12	C14	1.508949
C13	H29	1.089741
C13	C15	1.508631
C13	H30	1.090825
C14	H33	1.089120
C14	H32	1.089709
C14	H31	1.090901
C15	H36	1.090428
C15	H34	1.090976
C15	H35	1.090635

Solvation input


CPCM Dielectric	-0.01707692Eh
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	-2042.19482968	Eh
Nuclear Repulsion	1736.44225731	Eh
Electronic Energy	-3778.63708700	Eh
One Electron Energy	-6268.66290974	Eh
Two Electron Energy	2490.02582275	Eh
Potential Energy	-4079.16356271	Eh
Kinetic Energy	2036.96873302	Eh
Virial Ratio	2.00256562
Dispersion correction	-0.018005130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.27590	-11.41018	0.86571
y	1.99857	-2.74820	-0.74963
z	6.66264	-5.62488	1.03775
μ [Debye]			3.92816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19482968	Eh
Final Single Point Energy	-2042.21283481
CPCM Dielectric	-0.01707692	Eh
Nuclear Repulsion	1736.44225731	Eh
Dispersion correction	-0.018005130	Eh

Report data

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