Terbufos_CONF222_water

Title:	Terbufos_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391106
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_CONF222_water
S	2.093754	0.044409	-0.963422
S	0.075334	-1.705113	0.597519
S	-1.589116	-0.061188	-1.888469
P	-1.277329	-0.235793	0.008363
O	-2.466965	-0.772736	0.932510
O	-0.842716	1.118279	0.748078
C	3.487403	0.064454	0.244239
C	4.050785	1.477172	0.117806
C	3.002567	-0.177476	1.665407
C	4.544138	-0.957994	-0.149604
C	1.313267	-1.556725	-0.737288
C	-3.720322	-0.067405	1.063772
C	-0.549331	2.356426	0.074714
C	-4.767486	-0.638981	0.140563
C	-1.772832	3.234745	-0.000272
H	4.912303	1.584146	0.779552
H	4.386575	1.692983	-0.898019
H	3.315517	2.231158	0.403332
H	2.637090	-1.194318	1.807428
H	2.203880	0.510858	1.942142
H	3.833997	-0.031092	2.359383
H	4.161263	-1.979200	-0.122729
H	4.931815	-0.766933	-1.150217
H	5.381270	-0.911116	0.551102
H	0.828188	-1.809727	-1.679145
H	2.047276	-2.336209	-0.531405
H	-4.010759	-0.190862	2.106357
H	-3.584432	1.001954	0.887325
H	0.239673	2.824959	0.661906
H	-0.148728	2.156836	-0.918943
H	-4.885973	-1.712540	0.288221
H	-5.725642	-0.165573	0.356326
H	-4.527162	-0.453691	-0.905370
H	-1.503224	4.185631	-0.461313
H	-2.553665	2.778967	-0.609861
H	-2.179872	3.446673	0.988570

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	1.844208
S1	C11	1.795530
S2	P4	2.082235
S2	C11	1.826529
S3	P4	1.930199
P4	O5	1.599246
P4	O6	1.602990
O5	C12	1.444169
O6	C13	1.439619
C7	C9	1.520958
C7	C8	1.526158
C7	C10	1.522236
C8	H18	1.091164
C8	H17	1.091435
C8	H16	1.091588
C9	H21	1.092843
C9	H20	1.090086
C9	H19	1.089822
C10	H22	1.090952
C10	H24	1.092692
C10	H23	1.089965
C11	H26	1.090299
C11	H25	1.089223
C12	H27	1.089302
C12	C14	1.508498
C12	H28	1.092304
C13	H29	1.089424
C13	H30	1.089804
C13	C15	1.507986
C14	H32	1.090290
C14	H33	1.089066
C14	H31	1.090124
C15	H34	1.090611
C15	H35	1.090428
C15	H36	1.090139

Solvation input


CPCM Dielectric	-0.02023503Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18543249	Eh
Nuclear Repulsion	1729.44973819	Eh
Electronic Energy	-3771.63517068	Eh
One Electron Energy	-6254.61103928	Eh
Two Electron Energy	2482.97586861	Eh
Potential Energy	-4079.16404706	Eh
Kinetic Energy	2036.97861457	Eh
Virial Ratio	2.00255615
Dispersion correction	-0.018378578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.03423	-9.33881	0.69542
y	10.53351	-9.73348	0.80003
z	6.23640	-5.05444	1.18196
μ [Debye]			4.03553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18543249	Eh
Final Single Point Energy	-2042.20381107
CPCM Dielectric	-0.02023503	Eh
Nuclear Repulsion	1729.44973819	Eh
Dispersion correction	-0.018378578	Eh

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