Terbufos_CONF551_octanol

Title:	Terbufos_CONF551_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391266
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_CONF551_octanol
S	1.897051	-1.593783	0.199829
S	-0.269052	-0.976267	-1.829304
S	-3.199260	0.376204	-1.211862
P	-1.352510	0.360884	-0.660762
O	-1.080345	0.027280	0.879495
O	-0.513357	1.709782	-0.834503
C	3.065623	-0.434444	1.033453
C	2.364236	0.856255	1.432768
C	3.503547	-1.194541	2.282253
C	4.266343	-0.150233	0.141745
C	1.466750	-0.723218	-1.324446
C	-1.909326	-0.857225	1.655508
C	-1.075300	3.012113	-0.565593
C	-1.876624	-2.292446	1.189268
C	-1.243586	3.297278	0.906619
H	3.066810	1.508503	1.957774
H	1.997079	1.415008	0.571579
H	1.523472	0.665481	2.099153
H	4.014772	-2.126301	2.034529
H	2.657675	-1.431788	2.930184
H	4.197414	-0.579792	2.859448
H	3.985946	0.376495	-0.772046
H	4.981685	0.483958	0.671714
H	4.779046	-1.069706	-0.142702
H	1.680012	0.341748	-1.254230
H	2.039327	-1.111119	-2.167321
H	-1.517945	-0.774465	2.668414
H	-2.931707	-0.473356	1.660277
H	-0.370348	3.709651	-1.015126
H	-2.025412	3.108886	-1.095510
H	-2.426488	-2.902108	1.907885
H	-2.354357	-2.422015	0.218048
H	-0.857909	-2.673239	1.130902
H	-1.536473	4.341243	1.026514
H	-2.022267	2.686447	1.363462
H	-0.313052	3.149506	1.455699

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	1.845144
S1	C11	1.807334
S2	C11	1.825356
S2	P4	2.080227
S3	P4	1.927286
P4	O5	1.599299
P4	O6	1.598089
O5	C12	1.439359
O6	C13	1.443662
C7	C8	1.522268
C7	C10	1.522382
C7	C9	1.526115
C8	H16	1.093009
C8	H18	1.089655
C8	H17	1.090255
C9	H19	1.091281
C9	H21	1.092026
C9	H20	1.091604
C10	H23	1.093060
C10	H22	1.091366
C10	H24	1.090507
C11	H26	1.090298
C11	H25	1.088377
C12	C14	1.509407
C12	H27	1.089039
C12	H28	1.092081
C13	C15	1.508989
C13	H30	1.092195
C13	H29	1.088851
C14	H31	1.091077
C14	H32	1.090085
C14	H33	1.089124
C15	H34	1.090881
C15	H36	1.090513
C15	H35	1.090029

Solvation input


CPCM Dielectric	-0.01737213Eh
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	-2042.19656644	Eh
Nuclear Repulsion	1742.04950565	Eh
Electronic Energy	-3784.24607209	Eh
One Electron Energy	-6279.31315500	Eh
Two Electron Energy	2495.06708291	Eh
Potential Energy	-4079.14360877	Eh
Kinetic Energy	2036.94704233	Eh
Virial Ratio	2.00257715
Dispersion correction	-0.019749159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.40368	-16.59908	1.80460
y	6.05452	-4.91346	1.14106
z	18.40962	-17.01531	1.39431
μ [Debye]			6.48169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19656644	Eh
Final Single Point Energy	-2042.2163156
CPCM Dielectric	-0.01737213	Eh
Nuclear Repulsion	1742.04950565	Eh
Dispersion correction	-0.019749159	Eh

Report data

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