Terbufos_CONF394_octanol

Title:	Terbufos_CONF394_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391345
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_CONF394_octanol
S	1.662801	-1.120387	1.097962
S	0.400211	0.939298	-0.831486
S	-2.676327	0.874012	-1.923863
P	-1.595752	0.605563	-0.355394
O	-1.658057	-0.821488	0.363366
O	-1.944624	1.472191	0.942678
C	3.322625	-1.332557	0.320886
C	3.596386	-2.828640	0.445065
C	3.311693	-0.921177	-1.143999
C	4.369112	-0.541889	1.093964
C	1.243836	0.591902	0.760860
C	-1.479294	-2.026057	-0.404811
C	-2.500715	2.797861	0.855582
C	-1.562189	-3.199927	0.534227
C	-1.512434	3.831622	0.373958
H	4.585445	-3.052674	0.040141
H	3.584989	-3.160867	1.484933
H	2.867953	-3.421832	-0.109927
H	3.161805	0.151876	-1.272394
H	2.539173	-1.443713	-1.708179
H	4.277808	-1.160918	-1.595610
H	4.414571	-0.850950	2.138588
H	5.356710	-0.700297	0.653124
H	4.176316	0.532089	1.067930
H	0.620678	0.953314	1.578154
H	2.136016	1.218794	0.760856
H	-2.258351	-2.081974	-1.168624
H	-0.509021	-2.000317	-0.906057
H	-3.384680	2.775951	0.215020
H	-2.828957	3.021795	1.869505
H	-0.775138	-3.166608	1.287404
H	-2.528498	-3.245923	1.037441
H	-1.440281	-4.120747	-0.036896
H	-1.232243	3.682694	-0.668559
H	-1.974971	4.816609	0.451123
H	-0.606959	3.841708	0.981070

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	1.844960
S1	C11	1.794743
S2	C11	1.835198
S2	P4	2.078921
S3	P4	1.923487
P4	O5	1.599054
P4	O6	1.599296
O5	C12	1.439805
O6	C13	1.440217
C7	C9	1.521592
C7	C8	1.525985
C7	C10	1.522478
C8	H17	1.091710
C8	H18	1.091104
C8	H16	1.091967
C9	H19	1.091052
C9	H21	1.093072
C9	H20	1.090014
C10	H24	1.091456
C10	H22	1.090332
C10	H23	1.093061
C11	H26	1.090403
C11	H25	1.089456
C12	H28	1.092401
C12	H27	1.092459
C12	C14	1.505535
C13	H30	1.089004
C13	C15	1.509080
C13	H29	1.091876
C14	H33	1.090391
C14	H31	1.089878
C14	H32	1.090455
C15	H34	1.089738
C15	H35	1.090914
C15	H36	1.090216

Solvation input


CPCM Dielectric	-0.01787352Eh
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	-2042.20177177	Eh
Nuclear Repulsion	1712.49517117	Eh
Electronic Energy	-3754.69694293	Eh
One Electron Energy	-6220.12091372	Eh
Two Electron Energy	2465.42397079	Eh
Potential Energy	-4079.16431612	Eh
Kinetic Energy	2036.96254435	Eh
Virial Ratio	2.00257208
Dispersion correction	-0.018091212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.37822	-18.54978	1.82843
y	-7.52638	7.62358	0.09720
z	6.30449	-5.34256	0.96193
μ [Debye]			5.25725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20177177	Eh
Final Single Point Energy	-2042.21986298
CPCM Dielectric	-0.01787352	Eh
Nuclear Repulsion	1712.49517117	Eh
Dispersion correction	-0.018091212	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License