Tetrachlorvinphos_CONF64_gas

Title:	Tetrachlorvinphos_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390796
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_CONF64_gas
Cl	0.598109	-1.942221	2.233254
Cl	2.657463	1.775352	-2.287097
Cl	4.281820	-0.794567	-1.463141
Cl	-2.488145	2.114519	2.715322
P	-2.531767	-0.732149	-0.283666
O	-1.881317	-0.332735	1.144268
O	-2.593614	0.647011	-1.093194
O	-1.312772	-1.461980	-0.995617
O	-3.786356	-1.468415	-0.133242
C	0.428181	0.224307	0.629493
C	-0.856360	0.553797	1.275780
C	1.155654	-0.912010	0.976989
C	0.915323	1.039404	-0.381292
C	2.101357	0.744607	-1.033587
C	2.340249	-1.218249	0.334815
C	2.814028	-0.392841	-0.674259
C	-1.004185	1.663557	1.989125
C	-3.724675	1.504211	-0.938278
C	-1.503227	-2.116275	-2.246620
H	0.344101	1.906386	-0.682834
H	2.901196	-2.097397	0.617938
H	-0.174230	2.332195	2.164526
H	-3.749073	1.948587	0.057375
H	-4.656624	0.966730	-1.111790
H	-3.622509	2.295609	-1.676738
H	-2.366041	-2.782311	-2.220187
H	-0.606685	-2.701161	-2.434553
H	-1.629513	-1.390899	-3.051273

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	1.717671
Cl2	C14	1.715511
Cl3	C16	1.714098
Cl4	C17	1.712561
P5	O7	1.600388
P5	O8	1.589175
P5	O6	1.619139
P5	O9	1.462432
O6	C11	1.361533
O7	C18	1.427617
O8	C19	1.424564
C10	C11	1.475227
C10	C13	1.386859
C10	C12	1.393265
C11	C17	1.327509
C12	C15	1.381823
C13	C14	1.385305
C13	H20	1.081148
C14	C16	1.389534
C15	C16	1.387082
C15	H21	1.080612
C17	H22	1.080124
C18	H23	1.090592
C18	H25	1.087231
C18	H24	1.089734
C19	H28	1.090681
C19	H26	1.090298
C19	H27	1.086829

Total SCF energy

	Value	Units
Total Energy	-2869.74073303	Eh
Nuclear Repulsion	2296.11289698	Eh
Electronic Energy	-5165.85363001	Eh
One Electron Energy	-8525.38503450	Eh
Two Electron Energy	3359.53140449	Eh
Potential Energy	-5733.29658660	Eh
Kinetic Energy	2863.55585357	Eh
Virial Ratio	2.00215986
Dispersion correction	-0.017407771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.16817	17.75027	0.58210
y	-0.42233	1.07356	0.65123
z	-9.23728	8.37459	-0.86269
μ [Debye]			3.12049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74073303	Eh
Final Single Point Energy	-2869.7581408
Nuclear Repulsion	2296.11289698	Eh
Dispersion correction	-0.017407771	Eh

Report data

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