Tetrachlorvinphos_CONF96_gas

Title:	Tetrachlorvinphos_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390774
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_CONF96_gas
Cl	0.059636	1.337338	2.544816
Cl	3.449179	-1.188578	-2.003815
Cl	4.485358	-1.165145	0.969633
Cl	-2.631349	3.194888	-0.642192
P	-2.301973	-0.881848	-0.648329
O	-1.626558	0.482775	-1.206728
O	-1.172636	-1.933250	-1.030773
O	-2.140263	-0.786547	0.937568
O	-3.653073	-1.104560	-1.165443
C	0.502736	0.681182	-0.066537
C	-0.790856	1.265714	-0.465268
C	0.975990	0.670983	1.244441
C	1.287913	0.083554	-1.048528
C	2.513406	-0.481601	-0.752587
C	2.202241	0.105865	1.554306
C	2.973827	-0.469593	0.560517
C	-1.118706	2.526217	-0.206920
C	-1.416317	-3.328212	-0.876081
C	-3.142985	-0.134405	1.716520
H	0.935588	0.067228	-2.070603
H	2.555842	0.103024	2.575252
H	-0.440815	3.195978	0.300777
H	-0.597383	-3.847141	-1.367443
H	-2.357312	-3.622621	-1.341134
H	-1.430446	-3.607814	0.178220
H	-3.198612	0.930365	1.485141
H	-2.853729	-0.252302	2.757197
H	-4.121661	-0.585064	1.554932

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	1.724734
Cl2	C14	1.714952
Cl3	C16	1.713445
Cl4	C17	1.710167
P5	O8	1.596966
P5	O7	1.589689
P5	O9	1.463721
P5	O6	1.621786
O6	C11	1.364241
O7	C18	1.424510
O8	C19	1.427413
C10	C11	1.474464
C10	C13	1.392109
C10	C12	1.393821
C11	C17	1.327817
C12	C15	1.385304
C13	C14	1.381598
C13	H20	1.081220
C14	C16	1.391536
C15	H21	1.080450
C15	C16	1.383515
C17	H22	1.079756
C18	H25	1.090838
C18	H24	1.090148
C18	H23	1.086912
C19	H28	1.089500
C19	H26	1.091039
C19	H27	1.086544

Total SCF energy

	Value	Units
Total Energy	-2869.73964226	Eh
Nuclear Repulsion	2297.97860050	Eh
Electronic Energy	-5167.71824277	Eh
One Electron Energy	-8529.08070410	Eh
Two Electron Energy	3361.36246133	Eh
Potential Energy	-5733.28234410	Eh
Kinetic Energy	2863.54270184	Eh
Virial Ratio	2.00216408
Dispersion correction	-0.017781741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.17335	16.83500	0.66164
y	-9.33178	9.02427	-0.30752
z	3.22650	-2.16146	1.06504
μ [Debye]			3.28143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.73964226	Eh
Final Single Point Energy	-2869.757424
Nuclear Repulsion	2297.9786005	Eh
Dispersion correction	-0.017781741	Eh

Report data

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