Terbufos_CONF11_water

Title:	Terbufos_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391177
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_CONF11_water
S	2.014329	0.076633	-0.982443
S	-0.121987	-1.544556	0.583862
S	-1.712140	0.342006	-1.769817
P	-1.379345	0.039195	0.106115
O	-2.667760	-0.290081	1.004773
O	-0.729953	1.243139	0.933170
C	3.428517	-0.070924	0.190551
C	4.385529	-1.160740	-0.270929
C	4.104652	1.294927	0.111882
C	2.954462	-0.333752	1.612035
C	1.090629	-1.447368	-0.786615
C	-3.842305	-0.942882	0.485492
C	-1.243395	2.588597	0.796032
C	-3.627349	-2.408844	0.200998
C	-0.291290	3.434981	-0.009150
H	5.246699	-1.206343	0.400275
H	3.918343	-2.146934	-0.261594
H	4.753695	-0.969138	-1.279025
H	3.445052	2.091089	0.461189
H	4.423641	1.535392	-0.903912
H	4.993810	1.297151	0.745264
H	3.807766	-0.278993	2.292530
H	2.216018	0.400681	1.933418
H	2.516329	-1.325416	1.722687
H	0.551152	-1.612552	-1.718178
H	1.749024	-2.303696	-0.636981
H	-4.596257	-0.805951	1.258724
H	-4.179728	-0.416953	-0.409205
H	-2.236438	2.581173	0.341278
H	-1.350921	2.969755	1.811064
H	-2.933869	-2.569318	-0.624309
H	-3.256516	-2.940077	1.077359
H	-4.582739	-2.853252	-0.079194
H	0.703978	3.450262	0.436374
H	-0.209072	3.073535	-1.033750
H	-0.661188	4.460195	-0.039503

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	1.843262
S1	C11	1.792805
S2	P4	2.077850
S2	C11	1.832509
S3	P4	1.929137
P4	O6	1.598503
P4	O5	1.604999
O5	C12	1.440610
O6	C13	1.446612
C7	C9	1.526072
C7	C10	1.521323
C7	C8	1.522017
C8	H17	1.091297
C8	H18	1.090190
C8	H16	1.092798
C9	H20	1.091520
C9	H19	1.091312
C9	H21	1.091687
C10	H22	1.092794
C10	H24	1.089771
C10	H23	1.089944
C11	H25	1.089096
C11	H26	1.090492
C12	H27	1.088614
C12	C14	1.508704
C12	H28	1.091301
C13	H29	1.092241
C13	H30	1.089556
C13	C15	1.507046
C14	H31	1.089861
C14	H33	1.090310
C14	H32	1.089832
C15	H35	1.089591
C15	H36	1.090325
C15	H34	1.090543

Solvation input


CPCM Dielectric	-0.01995824Eh
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	-2042.18594370	Eh
Nuclear Repulsion	1733.42097545	Eh
Electronic Energy	-3775.60691916	Eh
One Electron Energy	-6262.90305841	Eh
Two Electron Energy	2487.29613925	Eh
Potential Energy	-4079.16408960	Eh
Kinetic Energy	2036.97814589	Eh
Virial Ratio	2.00255663
Dispersion correction	-0.018175768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.17384	-13.86945	0.30439
y	2.66430	-2.98002	-0.31572
z	5.26191	-4.22756	1.03435
μ [Debye]			2.85567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1859437	Eh
Final Single Point Energy	-2042.20411947
CPCM Dielectric	-0.01995824	Eh
Nuclear Repulsion	1733.42097545	Eh
Dispersion correction	-0.018175768	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License