Terbufos_CONF570_octanol

Title:	Terbufos_CONF570_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391252
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_CONF570_octanol
S	1.806867	-0.814910	1.460151
S	0.731674	0.838680	-0.943611
S	-2.279775	0.527756	-2.200632
P	-1.300339	0.728597	-0.555447
O	-1.520651	-0.414513	0.546400
O	-1.564107	2.036384	0.320835
C	3.178960	-1.555871	0.466521
C	2.622053	-2.258983	-0.765764
C	4.213918	-0.513498	0.075599
C	3.801221	-2.583673	1.408054
C	1.486676	0.790034	0.729513
C	-1.494687	-1.803005	0.167311
C	-2.906217	2.492881	0.610271
C	-1.667067	-2.637901	1.407626
C	-3.252542	3.684435	-0.244532
H	2.126794	-1.566678	-1.445092
H	3.435177	-2.738841	-1.316970
H	1.905168	-3.033780	-0.491324
H	3.833437	0.202539	-0.654326
H	5.067893	-1.011575	-0.389654
H	4.583361	0.040259	0.940128
H	3.067461	-3.311676	1.760119
H	4.579863	-3.137607	0.879196
H	4.257073	-2.112596	2.279635
H	0.851352	1.328926	1.431928
H	2.402222	1.374243	0.639549
H	-2.298111	-1.993207	-0.547668
H	-0.543570	-2.029699	-0.320634
H	-3.629437	1.687157	0.468896
H	-2.906097	2.752275	1.668026
H	-0.855353	-2.474708	2.115922
H	-2.615277	-2.429884	1.904472
H	-1.662971	-3.691973	1.128265
H	-4.228953	4.069132	0.052996
H	-2.526748	4.488362	-0.121757
H	-3.303408	3.418383	-1.299649

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	1.849044
S1	C11	1.792261
S2	C11	1.836229
S2	P4	2.071682
S3	P4	1.925166
P4	O6	1.596167
P4	O5	1.602905
O5	C12	1.439546
O6	C13	1.446866
C7	C9	1.520033
C7	C8	1.524152
C7	C10	1.526457
C8	H17	1.093281
C8	H16	1.089061
C8	H18	1.090666
C9	H20	1.092618
C9	H19	1.090993
C9	H21	1.091121
C10	H23	1.092162
C10	H24	1.090582
C10	H22	1.091944
C11	H25	1.089692
C11	H26	1.089779
C12	H28	1.092751
C12	H27	1.092182
C12	C14	1.505041
C13	H30	1.089096
C13	H29	1.091891
C13	C15	1.506795
C14	H33	1.090471
C14	H32	1.090518
C14	H31	1.089585
C15	H35	1.090023
C15	H34	1.090822
C15	H36	1.089331

Solvation input


CPCM Dielectric	-0.01686974Eh
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	-2042.19990802	Eh
Nuclear Repulsion	1708.15739542	Eh
Electronic Energy	-3750.35730345	Eh
One Electron Energy	-6211.48714755	Eh
Two Electron Energy	2461.12984410	Eh
Potential Energy	-4079.16248326	Eh
Kinetic Energy	2036.96257524	Eh
Virial Ratio	2.00257115
Dispersion correction	-0.018205847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.79526	-10.84999	0.94527
y	-10.39773	10.05450	-0.34322
z	8.85091	-7.46222	1.38868
μ [Debye]			4.35811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19990802	Eh
Final Single Point Energy	-2042.21811387
CPCM Dielectric	-0.01686974	Eh
Nuclear Repulsion	1708.15739542	Eh
Dispersion correction	-0.018205847	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License