Tetrachlorvinphos_CONF43_gas

Title:	Tetrachlorvinphos_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390806
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H9Cl4O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Tetrachlorvinphos_CONF43_gas
Cl	0.377812	-0.504258	2.815817
Cl	3.115983	0.285175	-2.699731
Cl	4.488225	-1.427850	-0.438783
Cl	-2.534385	2.865865	1.705955
P	-2.052049	-0.474524	-1.061170
O	-1.757389	1.001149	-0.433766
O	-1.841775	-1.385187	0.235366
O	-3.612558	-0.384532	-1.304788
O	-1.286286	-0.837513	-2.254010
C	0.512245	0.566014	0.310499
C	-0.791832	1.233266	0.497528
C	1.126387	-0.214947	1.289724
C	1.151213	0.691829	-0.920670
C	2.370155	0.089498	-1.170267
C	2.348941	-0.821004	1.052323
C	2.976299	-0.667629	-0.172025
C	-1.020993	2.094839	1.480758
C	-1.163206	-2.636704	0.156420
C	-4.544069	-0.057554	-0.277045
H	0.686857	1.272426	-1.705375
H	2.813581	-1.423248	1.819781
H	-0.254940	2.358873	2.193907
H	-0.918377	-2.921456	1.176478
H	-0.246520	-2.560116	-0.427561
H	-1.802075	-3.401468	-0.286485
H	-5.529455	-0.074108	-0.735205
H	-4.356394	0.935335	0.131162
H	-4.516058	-0.788958	0.531436

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.724246
Cl2	C14	1.712837
Cl3	C16	1.713189
Cl4	C17	1.713345
P5	O8	1.581972
P5	O9	1.463223
P5	O7	1.598289
P5	O6	1.630359
O6	C11	1.361428
O7	C18	1.425827
O8	C19	1.425091
C10	C11	1.476761
C10	C12	1.394974
C10	C13	1.392798
C11	C17	1.327239
C12	C15	1.385028
C13	C14	1.382361
C13	H20	1.080963
C14	C16	1.391811
C15	H21	1.080546
C15	C16	1.384243
C17	H22	1.079413
C18	H23	1.086988
C18	H25	1.090496
C18	H24	1.089593
C19	H27	1.089809
C19	H26	1.086817
C19	H28	1.090586

Total SCF energy

	Value	Units
Total Energy	-2869.73964096	Eh
Nuclear Repulsion	2305.10609372	Eh
Electronic Energy	-5174.84573469	Eh
One Electron Energy	-8543.37741767	Eh
Two Electron Energy	3368.53168298	Eh
Potential Energy	-5733.26814081	Eh
Kinetic Energy	2863.52849985	Eh
Virial Ratio	2.00216905
Dispersion correction	-0.018449066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.94605	18.57329	-0.37276
y	-7.42728	7.02794	-0.39934
z	1.65440	-0.34004	1.31435
μ [Debye]			3.61789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.73964096	Eh
Final Single Point Energy	-2869.75809003
Nuclear Repulsion	2305.10609372	Eh
Dispersion correction	-0.018449066	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License