Terbufos_CONF186_water

Title:	Terbufos_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391129
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_CONF186_water
S	2.890576	-0.326955	1.164897
S	-0.108904	-0.361604	1.324912
S	-0.956882	0.796874	-1.779255
P	-1.513870	0.474495	0.043336
O	-2.760833	-0.512685	0.232627
O	-1.992439	1.761210	0.861828
C	3.190682	-1.147890	-0.461554
C	2.024572	-2.039150	-0.863451
C	3.465100	-0.105361	-1.536227
C	4.440213	-1.987793	-0.216522
C	1.387329	0.616310	0.905382
C	-3.034012	-1.621351	-0.649054
C	-2.903261	2.713638	0.260184
C	-2.111195	-2.793360	-0.421717
C	-2.174425	3.990394	-0.066548
H	2.284137	-2.581420	-1.776291
H	1.790117	-2.771718	-0.091499
H	1.122803	-1.463195	-1.073670
H	2.592005	0.516435	-1.739618
H	3.725026	-0.604185	-2.473017
H	4.293614	0.547103	-1.260799
H	5.292056	-1.373839	0.080819
H	4.278131	-2.745163	0.551748
H	4.712451	-2.504457	-1.138802
H	1.423981	1.486915	1.557345
H	1.308884	0.967961	-0.123785
H	-4.065655	-1.894098	-0.434488
H	-2.984980	-1.279185	-1.684133
H	-3.370269	2.292104	-0.632326
H	-3.689499	2.880070	0.995416
H	-2.120291	-3.117362	0.618904
H	-2.453463	-3.628630	-1.033380
H	-1.082986	-2.574294	-0.710190
H	-2.880495	4.712907	-0.476460
H	-1.723246	4.431001	0.822425
H	-1.394470	3.822344	-0.808824

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	1.846440
S1	C11	1.793557
S2	C11	1.836038
S2	P4	2.077361
S3	P4	1.932874
P4	O5	1.601647
P4	O6	1.598309
O5	C12	1.442612
O6	C13	1.448686
C7	C9	1.522200
C7	C10	1.525387
C7	C8	1.521735
C8	H16	1.093027
C8	H18	1.090460
C8	H17	1.089741
C9	H20	1.092686
C9	H19	1.091006
C9	H21	1.089957
C10	H23	1.090926
C10	H22	1.091324
C10	H24	1.091630
C11	H26	1.090411
C11	H25	1.088279
C12	H27	1.088447
C12	H28	1.091270
C12	C14	1.508933
C13	H30	1.089236
C13	C15	1.506008
C13	H29	1.091953
C14	H31	1.089932
C14	H32	1.090392
C14	H33	1.090147
C15	H36	1.089745
C15	H34	1.090224
C15	H35	1.089940

Solvation input


CPCM Dielectric	-0.01732549Eh
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	-2042.18674699	Eh
Nuclear Repulsion	1705.42567122	Eh
Electronic Energy	-3747.61241821	Eh
One Electron Energy	-6206.19381599	Eh
Two Electron Energy	2458.58139778	Eh
Potential Energy	-4079.15917366	Eh
Kinetic Energy	2036.97242667	Eh
Virial Ratio	2.00255984
Dispersion correction	-0.018262583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.23160	-8.86648	-0.63488
y	-5.29342	5.12623	-0.16720
z	-9.81978	9.19006	-0.62972
μ [Debye]			2.31230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18674699	Eh
Final Single Point Energy	-2042.20500958
CPCM Dielectric	-0.01732549	Eh
Nuclear Repulsion	1705.42567122	Eh
Dispersion correction	-0.018262583	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License