Terbufos_CONF180_water

Title:	Terbufos_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391134
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_CONF180_water
S	2.730422	-0.036757	1.096952
S	-0.259189	0.050061	1.217562
S	-0.949872	0.866825	-2.013147
P	-1.672065	0.464654	-0.268450
O	-2.634495	-0.803930	-0.131368
O	-2.708106	1.535021	0.316683
C	3.026655	-1.170312	-0.329056
C	1.802181	-2.017792	-0.643270
C	3.449617	-0.369686	-1.552563
C	4.175465	-2.056363	0.143217
C	1.263080	0.881551	0.627879
C	-2.241996	-2.102939	-0.627626
C	-2.585403	2.945362	0.052657
C	-2.046191	-3.073995	0.507625
C	-1.424176	3.582327	0.775810
H	2.066964	-2.752839	-1.407943
H	1.441341	-2.556615	0.233239
H	0.981859	-1.418953	-1.041458
H	4.342861	0.222675	-1.354771
H	2.662546	0.304048	-1.894523
H	3.671623	-1.049597	-2.378728
H	5.062719	-1.473584	0.397756
H	3.895800	-2.652632	1.013048
H	4.453706	-2.744331	-0.657344
H	1.324981	1.861997	1.096607
H	1.202663	1.023647	-0.452050
H	-3.048198	-2.427254	-1.284215
H	-1.338011	-2.025392	-1.235461
H	-2.510092	3.106607	-1.024265
H	-3.529443	3.369307	0.389157
H	-1.848056	-4.062789	0.093243
H	-1.199423	-2.799366	1.136008
H	-2.936939	-3.148186	1.131371
H	-0.461030	3.253704	0.383349
H	-1.476335	4.662652	0.636958
H	-1.454724	3.380940	1.846355

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	1.845589
S1	C11	1.793436
S2	C11	1.832049
S2	P4	2.091970
S3	P4	1.930614
P4	O5	1.598239
P4	O6	1.600452
O5	C12	1.444905
O6	C13	1.440079
C7	C9	1.522126
C7	C10	1.525743
C7	C8	1.521936
C8	H16	1.093220
C8	H18	1.090912
C8	H17	1.090323
C9	H21	1.092755
C9	H20	1.091025
C9	H19	1.089907
C10	H23	1.091034
C10	H22	1.091623
C10	H24	1.091612
C11	H26	1.090912
C11	H25	1.088491
C12	H27	1.089152
C12	H28	1.092092
C12	C14	1.506680
C13	H30	1.088197
C13	H29	1.091528
C13	C15	1.509014
C14	H31	1.090268
C14	H33	1.089952
C14	H32	1.089634
C15	H36	1.089751
C15	H35	1.090460
C15	H34	1.090719

Solvation input


CPCM Dielectric	-0.01896548Eh
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	-2042.18573880	Eh
Nuclear Repulsion	1721.68366813	Eh
Electronic Energy	-3763.86940694	Eh
One Electron Energy	-6238.32619524	Eh
Two Electron Energy	2474.45678830	Eh
Potential Energy	-4079.15804574	Eh
Kinetic Energy	2036.97230693	Eh
Virial Ratio	2.00255940
Dispersion correction	-0.019214618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.75740	-12.37383	0.38357
y	-8.23617	8.01758	-0.21859
z	-3.04683	2.86331	-0.18352
μ [Debye]			1.21526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1857388	Eh
Final Single Point Energy	-2042.20495342
CPCM Dielectric	-0.01896548	Eh
Nuclear Repulsion	1721.68366813	Eh
Dispersion correction	-0.019214618	Eh

Report data

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