Terbufos_CONF272_water

Title:	Terbufos_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391060
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_CONF272_water
S	2.044719	0.086384	-0.983305
S	-0.072092	-1.542855	0.592200
S	-1.614549	0.236731	-1.872276
P	-1.352819	-0.010565	0.023249
O	-2.662625	-0.369493	0.877945
O	-0.808618	1.241204	0.850384
C	3.438037	0.030289	0.221730
C	4.075340	1.411591	0.095643
C	2.943765	-0.184018	1.644439
C	4.437090	-1.047783	-0.173559
C	1.172198	-1.462946	-0.750471
C	-3.610824	-1.365199	0.447933
C	-1.268509	2.583770	0.571301
C	-4.982910	-0.950380	0.910789
C	-0.227318	3.350862	-0.202546
H	3.384992	2.202453	0.393889
H	4.948865	1.469007	0.747843
H	4.410672	1.615924	-0.922748
H	2.534737	-1.183481	1.791207
H	2.176231	0.539947	1.917820
H	3.780567	-0.070773	2.338088
H	4.819751	-0.887426	-1.181614
H	5.285559	-1.037483	0.515045
H	4.000946	-2.046971	-0.130709
H	0.664779	-1.685873	-1.687906
H	1.856800	-2.287164	-0.548052
H	-3.584683	-1.461369	-0.639658
H	-3.320685	-2.324743	0.879116
H	-2.218571	2.563069	0.033520
H	-1.452012	3.038149	1.544234
H	-5.703318	-1.717301	0.626733
H	-5.025757	-0.837911	1.994189
H	-5.291102	-0.012484	0.448745
H	0.724950	3.378948	0.327843
H	-0.063665	2.916665	-1.187975
H	-0.567834	4.378142	-0.336094

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	1.842984
S1	C11	1.793301
S2	P4	2.076507
S2	C11	1.832323
S3	P4	1.929423
P4	O6	1.596005
P4	O5	1.604658
O5	C12	1.440633
O6	C13	1.446330
C7	C8	1.526450
C7	C9	1.521293
C7	C10	1.522038
C8	H18	1.091476
C8	H16	1.091327
C8	H17	1.091653
C9	H21	1.092800
C9	H19	1.089849
C9	H20	1.089941
C10	H24	1.091070
C10	H22	1.090100
C10	H23	1.092786
C11	H25	1.089016
C11	H26	1.090408
C12	H27	1.092148
C12	H28	1.091249
C12	C14	1.506297
C13	H29	1.091904
C13	H30	1.089372
C13	C15	1.507099
C14	H31	1.089882
C14	H32	1.090065
C14	H33	1.090007
C15	H35	1.089211
C15	H36	1.090454
C15	H34	1.090374

Solvation input


CPCM Dielectric	-0.01985323Eh
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	-2042.18684634	Eh
Nuclear Repulsion	1722.50041352	Eh
Electronic Energy	-3764.68725986	Eh
One Electron Energy	-6240.97072429	Eh
Two Electron Energy	2476.28346443	Eh
Potential Energy	-4079.16660774	Eh
Kinetic Energy	2036.97976140	Eh
Virial Ratio	2.00255628
Dispersion correction	-0.017701047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.98259	-11.53167	0.45092
y	5.58208	-5.92822	-0.34614
z	6.82584	-5.75832	1.06752
μ [Debye]			3.07415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18684634	Eh
Final Single Point Energy	-2042.20454739
CPCM Dielectric	-0.01985323	Eh
Nuclear Repulsion	1722.50041352	Eh
Dispersion correction	-0.017701047	Eh

Report data

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