Terbufos_CONF148_water

Title:	Terbufos_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391155
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_CONF148_water
S	2.152656	0.051057	-1.106594
S	0.117914	-1.725230	0.439731
S	-1.641047	0.030285	-1.880973
P	-1.277410	-0.249915	-0.008574
O	-2.504886	-0.729842	0.904677
O	-0.757990	1.005749	0.826312
C	3.409478	0.081719	0.246540
C	2.770766	0.466088	1.575044
C	4.138785	-1.247528	0.359688
C	4.379675	1.174953	-0.192187
C	1.292357	-1.514419	-0.946559
C	-3.408175	-1.763824	0.456309
C	-1.225710	2.352690	0.596459
C	-4.723620	-1.165998	0.028466
C	-0.074608	3.301156	0.803271
H	2.275149	1.435053	1.512421
H	2.038510	-0.269367	1.904321
H	3.542939	0.534270	2.345566
H	4.958396	-1.147846	1.074845
H	4.564000	-1.560087	-0.594510
H	3.493725	-2.046089	0.728085
H	4.887779	0.917827	-1.122186
H	3.875933	2.133463	-0.331657
H	5.140362	1.314472	0.578427
H	0.740083	-1.647308	-1.876604
H	1.983228	-2.352344	-0.859510
H	-2.959992	-2.339686	-0.356286
H	-3.536630	-2.436661	1.303158
H	-1.622516	2.441501	-0.416397
H	-2.037165	2.550855	1.297273
H	-5.183694	-0.595918	0.835568
H	-4.602603	-0.513841	-0.835819
H	-5.409451	-1.967342	-0.247222
H	0.725382	3.115295	0.086732
H	-0.425059	4.323231	0.659638
H	0.333667	3.227998	1.811339

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	1.847028
S1	C11	1.793444
S2	P4	2.079534
S2	C11	1.829087
S3	P4	1.927854
P4	O6	1.594843
P4	O5	1.603451
O5	C12	1.444328
O6	C13	1.444245
C7	C10	1.526081
C7	C8	1.523357
C7	C9	1.520391
C8	H18	1.092979
C8	H16	1.090161
C8	H17	1.088814
C9	H21	1.090650
C9	H19	1.092313
C9	H20	1.090410
C10	H24	1.091767
C10	H22	1.090496
C10	H23	1.091764
C11	H26	1.089495
C11	H25	1.089793
C12	H28	1.089203
C12	H27	1.092152
C12	C14	1.506931
C13	C15	1.505787
C13	H29	1.091430
C13	H30	1.090353
C14	H32	1.089469
C14	H33	1.090193
C14	H31	1.089988
C15	H34	1.089934
C15	H36	1.090065
C15	H35	1.089992

Solvation input


CPCM Dielectric	-0.01905490Eh
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	-2042.18674021	Eh
Nuclear Repulsion	1727.65198089	Eh
Electronic Energy	-3769.83872110	Eh
One Electron Energy	-6251.22741402	Eh
Two Electron Energy	2481.38869292	Eh
Potential Energy	-4079.17098788	Eh
Kinetic Energy	2036.98424767	Eh
Virial Ratio	2.00255402
Dispersion correction	-0.018239237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.76142	-11.36082	0.40061
y	7.06771	-7.37246	-0.30475
z	7.89104	-6.81637	1.07467
μ [Debye]			3.01636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18674021	Eh
Final Single Point Energy	-2042.20497945
CPCM Dielectric	-0.0190549	Eh
Nuclear Repulsion	1727.65198089	Eh
Dispersion correction	-0.018239237	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License