Tetrachlorvinphos_CONF94_gas

Title:	Tetrachlorvinphos_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390775
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_CONF94_gas
Cl	0.478790	-1.603909	2.404336
Cl	3.167762	1.301000	-2.377238
Cl	4.593188	-1.111191	-0.940048
Cl	-2.487999	1.870797	2.678260
P	-2.039896	-0.300937	-1.032943
O	-1.726839	0.932245	0.000273
O	-2.088865	-1.584549	-0.111587
O	-3.569676	-0.002728	-1.348186
O	-1.115067	-0.391594	-2.162221
C	0.578564	0.343179	0.499418
C	-0.734966	0.859733	0.930967
C	1.210176	-0.743180	1.101056
C	1.206259	0.947893	-0.584967
C	2.435528	0.516551	-1.041676
C	2.445112	-1.183645	0.655143
C	3.062503	-0.553840	-0.410703
C	-0.955122	1.304685	2.162402
C	-3.008143	-1.758187	0.964153
C	-3.934184	0.962343	-2.331256
H	0.722974	1.775266	-1.085018
H	2.924754	-2.027514	1.129488
H	-0.173794	1.327333	2.906926
H	-2.639348	-2.591552	1.555664
H	-4.001041	-1.996103	0.584081
H	-3.071886	-0.875679	1.601956
H	-3.356561	0.836684	-3.246881
H	-3.794262	1.975052	-1.951277
H	-4.988006	0.810137	-2.549415

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	1.724621
Cl2	C14	1.713258
Cl3	C16	1.712846
Cl4	C17	1.713565
P5	O8	1.590136
P5	O9	1.462462
P5	O7	1.580808
P5	O6	1.638987
O6	C11	1.362080
O7	C18	1.425636
O8	C19	1.425010
C10	C13	1.391248
C10	C11	1.475948
C10	C12	1.393226
C11	C17	1.327736
C12	C15	1.384888
C13	C14	1.380486
C13	H20	1.080815
C14	C16	1.391748
C15	C16	1.383421
C15	H21	1.080359
C17	H22	1.079492
C18	H24	1.089452
C18	H23	1.086459
C18	H25	1.090723
C19	H27	1.090661
C19	H26	1.089866
C19	H28	1.086877

Total SCF energy

	Value	Units
Total Energy	-2869.73968068	Eh
Nuclear Repulsion	2288.06852238	Eh
Electronic Energy	-5157.80820307	Eh
One Electron Energy	-8509.72433605	Eh
Two Electron Energy	3351.91613298	Eh
Potential Energy	-5733.28469932	Eh
Kinetic Energy	2863.54501864	Eh
Virial Ratio	2.00216328
Dispersion correction	-0.017537248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.34926	22.33677	-1.01249
y	-1.06453	1.22896	0.16443
z	-2.45836	3.15916	0.70081
μ [Debye]			3.15767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.73968068	Eh
Final Single Point Energy	-2869.75721793
Nuclear Repulsion	2288.06852238	Eh
Dispersion correction	-0.017537248	Eh

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