Tetrachlorvinphos_CONF63_gas

Title:	Tetrachlorvinphos_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390797
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_CONF63_gas
Cl	0.667936	-2.076849	2.051334
Cl	2.577673	2.036546	-2.180070
Cl	4.284377	-0.539217	-1.564926
Cl	-2.508554	1.889452	2.862041
P	-2.546215	-0.797450	-0.242196
O	-1.853718	-0.457313	1.180144
O	-2.610436	0.610876	-0.999566
O	-1.352235	-1.519760	-1.003000
O	-3.807043	-1.522954	-0.090333
C	0.420198	0.204298	0.625222
C	-0.855874	0.457960	1.319733
C	1.180776	-0.936394	0.874759
C	0.875042	1.106888	-0.324898
C	2.062676	0.896775	-1.006526
C	2.366298	-1.158994	0.201148
C	2.810642	-0.243549	-0.741213
C	-1.025943	1.531377	2.082636
C	-3.742201	1.461917	-0.817734
C	-1.580357	-2.108640	-2.280461
H	0.278157	1.978774	-0.553909
H	2.952427	-2.042632	0.409198
H	-0.218193	2.223617	2.269906
H	-3.762288	1.881298	0.188849
H	-4.674445	0.927802	-0.999393
H	-3.644959	2.271638	-1.536717
H	-0.707275	-2.714339	-2.508526
H	-1.692167	-1.342480	-3.048794
H	-2.465186	-2.745826	-2.273112

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	1.716966
Cl2	C14	1.715082
Cl3	C16	1.714006
Cl4	C17	1.712841
P5	O7	1.600349
P5	O8	1.589384
P5	O6	1.618115
P5	O9	1.462568
O6	C11	1.361214
O7	C18	1.427664
O8	C19	1.425035
C10	C11	1.474805
C10	C13	1.387184
C10	C12	1.393530
C11	C17	1.327844
C12	C15	1.381581
C13	C14	1.385366
C13	H20	1.081158
C14	C16	1.389310
C15	C16	1.386912
C15	H21	1.080578
C17	H22	1.080151
C18	H23	1.090639
C18	H25	1.087217
C18	H24	1.089659
C19	H27	1.090797
C19	H28	1.090405
C19	H26	1.086811

Total SCF energy

	Value	Units
Total Energy	-2869.74085099	Eh
Nuclear Repulsion	2295.37285879	Eh
Electronic Energy	-5165.11370978	Eh
One Electron Energy	-8523.91730191	Eh
Two Electron Energy	3358.80359213	Eh
Potential Energy	-5733.30085275	Eh
Kinetic Energy	2863.56000176	Eh
Virial Ratio	2.00215845
Dispersion correction	-0.017327880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.44273	17.99559	0.55287
y	-0.61954	1.30998	0.69044
z	-8.98359	8.11519	-0.86840
μ [Debye]			3.15069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74085099	Eh
Final Single Point Energy	-2869.75817887
Nuclear Repulsion	2295.37285879	Eh
Dispersion correction	-0.017327880	Eh

Report data

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