Terbufos_CONF4_water

Title:	Terbufos_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390972
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_CONF4_water
S	2.120834	0.067922	-1.035835
S	-0.121194	-1.565089	0.386749
S	-1.694939	0.468473	-1.854492
P	-1.298633	0.104141	-0.003010
O	-2.551880	-0.178619	0.956318
O	-0.550806	1.257609	0.812925
C	3.404982	-0.121255	0.275008
C	4.135175	-1.448528	0.139564
C	4.362407	1.034792	-0.002905
C	2.809451	0.028662	1.668280
C	1.113722	-1.412319	-0.955903
C	-3.761348	-0.828939	0.516934
C	-0.625383	2.646401	0.432893
C	-3.603468	-2.320544	0.355927
C	-1.965708	3.260504	0.753389
H	4.544504	-1.582510	-0.862069
H	4.964959	-1.481095	0.849233
H	3.491569	-2.299946	0.364130
H	3.857865	2.000821	0.055215
H	4.828169	0.949360	-0.985161
H	5.156893	1.032974	0.745742
H	3.610897	-0.007377	2.410410
H	2.291664	0.981137	1.781617
H	2.106656	-0.769419	1.901433
H	0.581680	-1.465541	-1.904670
H	1.721987	-2.312970	-0.879561
H	-4.490954	-0.600201	1.291884
H	-4.100546	-0.367506	-0.412008
H	0.171143	3.128287	0.997908
H	-0.391052	2.743424	-0.628457
H	-2.942937	-2.578902	-0.470905
H	-3.222473	-2.785838	1.265071
H	-4.581892	-2.753358	0.145853
H	-1.928550	4.326667	0.527798
H	-2.767453	2.825857	0.155613
H	-2.216308	3.150634	1.808285

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	1.844758
S1	C11	1.792143
S2	P4	2.079568
S2	C11	1.830593
S3	P4	1.928155
P4	O6	1.598588
P4	O5	1.603400
O5	C12	1.441800
O6	C13	1.441780
C7	C9	1.526546
C7	C10	1.522609
C7	C8	1.520914
C8	H18	1.090675
C8	H17	1.092352
C8	H16	1.090307
C9	H21	1.091643
C9	H20	1.090440
C9	H19	1.091399
C10	H22	1.092873
C10	H23	1.090026
C10	H24	1.088676
C11	H26	1.089489
C11	H25	1.089064
C12	H27	1.088666
C12	C14	1.508554
C12	H28	1.091288
C13	H29	1.088995
C13	H30	1.091232
C13	C15	1.508745
C14	H31	1.089358
C14	H33	1.090308
C14	H32	1.090045
C15	H34	1.090402
C15	H36	1.089806
C15	H35	1.090435

Solvation input


CPCM Dielectric	-0.01888043Eh
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	-2042.18595925	Eh
Nuclear Repulsion	1735.33089193	Eh
Electronic Energy	-3777.51685118	Eh
One Electron Energy	-6266.60955727	Eh
Two Electron Energy	2489.09270609	Eh
Potential Energy	-4079.17389223	Eh
Kinetic Energy	2036.98793298	Eh
Virial Ratio	2.00255182
Dispersion correction	-0.018260781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.05416	-10.63206	0.42209
y	1.97248	-2.29744	-0.32496
z	8.11818	-7.12910	0.98908
μ [Debye]			2.85547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18595925	Eh
Final Single Point Energy	-2042.20422003
CPCM Dielectric	-0.01888043	Eh
Nuclear Repulsion	1735.33089193	Eh
Dispersion correction	-0.018260781	Eh

Report data

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