Terbufos_CONF241_water

Title:	Terbufos_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391087
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_CONF241_water
S	2.166909	-0.041257	-1.094224
S	0.103680	-1.733473	0.500178
S	-1.689704	-0.038915	-1.860742
P	-1.250287	-0.225359	0.008742
O	-2.390700	-0.734112	1.008254
O	-0.742267	1.116446	0.722139
C	3.374928	0.016343	0.303996
C	4.442716	0.995414	-0.176193
C	2.712226	0.554733	1.565904
C	3.995376	-1.348060	0.558665
C	1.265562	-1.580256	-0.899200
C	-3.645894	-0.023938	1.121739
C	-0.440033	2.343946	0.031200
C	-4.724873	-0.704383	0.317678
C	-1.645967	3.246907	-0.026433
H	5.178695	1.146186	0.616213
H	4.967485	0.621667	-1.055901
H	4.020011	1.972146	-0.419306
H	1.914181	-0.097379	1.917040
H	2.295122	1.548870	1.402381
H	3.454728	0.632334	2.364307
H	4.794140	-1.247307	1.296890
H	3.276508	-2.060534	0.965197
H	4.429181	-1.774279	-0.346618
H	0.704356	-1.714748	-1.824317
H	1.934701	-2.434919	-0.802937
H	-3.886645	-0.027174	2.183804
H	-3.531760	1.018908	0.816978
H	0.367269	2.802093	0.601350
H	-0.059479	2.127470	-0.966916
H	-4.842578	-1.748160	0.609225
H	-5.673870	-0.198423	0.497859
H	-4.517243	-0.660566	-0.750851
H	-2.446134	2.808477	-0.623102
H	-2.031559	3.468079	0.968953
H	-1.362153	4.191625	-0.491750

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	1.848688
S1	C11	1.794151
S2	P4	2.085460
S2	C11	1.825296
S3	P4	1.929461
P4	O5	1.599499
P4	O6	1.602330
O5	C12	1.446630
O6	C13	1.440659
C7	C8	1.526215
C7	C9	1.523630
C7	C10	1.520331
C8	H16	1.091927
C8	H17	1.090392
C8	H18	1.091691
C9	H21	1.093059
C9	H20	1.090424
C9	H19	1.088771
C10	H23	1.090715
C10	H22	1.092315
C10	H24	1.090590
C11	H26	1.089707
C11	H25	1.090359
C12	H28	1.092444
C12	H27	1.089015
C12	C14	1.507884
C13	H29	1.089360
C13	H30	1.089917
C13	C15	1.507626
C14	H32	1.090438
C14	H33	1.089396
C14	H31	1.090103
C15	H36	1.090671
C15	H34	1.090184
C15	H35	1.090134

Solvation input


CPCM Dielectric	-0.01904989Eh
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	-2042.18525136	Eh
Nuclear Repulsion	1736.56085310	Eh
Electronic Energy	-3778.74610446	Eh
One Electron Energy	-6268.74194906	Eh
Two Electron Energy	2489.99584460	Eh
Potential Energy	-4079.16176492	Eh
Kinetic Energy	2036.97651355	Eh
Virial Ratio	2.00255709
Dispersion correction	-0.018949971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.29514	-8.68012	0.61502
y	10.41537	-9.62146	0.79391
z	7.27585	-6.10837	1.16748
μ [Debye]			3.91432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18525136	Eh
Final Single Point Energy	-2042.20420133
CPCM Dielectric	-0.01904989	Eh
Nuclear Repulsion	1736.5608531	Eh
Dispersion correction	-0.018949971	Eh

Report data

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