Chlorfenvinphos_CONF96_gas

Title:	Chlorfenvinphos_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386051
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenvinphos_CONF96_gas
Cl	-0.948326	0.956485	2.394373
Cl	-4.539824	1.301445	-1.559383
Cl	-1.292113	-3.507045	1.551112
P	1.882627	0.346075	-0.200831
O	1.412893	-0.750754	0.898018
O	3.443606	0.351891	0.089195
O	1.775899	-0.481991	-1.553756
O	1.191282	1.641731	-0.156370
C	-0.955853	-0.707638	0.275289
C	0.206418	-1.394357	0.870638
C	3.987222	1.200234	1.111506
C	1.393052	0.166353	-2.776100
C	-1.555916	0.385307	0.892614
C	-1.488735	-1.161709	-0.925774
C	4.351106	2.562050	0.567369
C	2.482312	1.059396	-3.327281
C	-2.657135	1.011258	0.334051
C	-2.586193	-0.551267	-1.504824
C	-3.162867	0.533034	-0.862912
C	0.162450	-2.608582	1.406846
H	3.292043	1.292832	1.949828
H	4.869571	0.677428	1.479471
H	1.176671	-0.648093	-3.466570
H	0.470528	0.729253	-2.621586
H	-1.031116	-2.013497	-1.410864
H	3.466154	3.103250	0.237673
H	4.835768	3.149523	1.347456
H	5.045104	2.478866	-0.268353
H	2.175572	1.445650	-4.299768
H	2.665896	1.915223	-2.678284
H	3.415469	0.513406	-3.460049
H	-3.114371	1.856014	0.828467
H	-2.993983	-0.917113	-2.436199
H	1.042908	-3.087600	1.812052

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	C13	1.717757
Cl2	C19	1.723815
Cl3	C20	1.715751
P4	O8	1.469238
P4	O6	1.587704
P4	O5	1.622083
P4	O7	1.589808
O5	C10	1.367683
O6	C11	1.435383
O7	C12	1.435635
C9	C10	1.475431
C9	C14	1.390214
C9	C13	1.391292
C10	C20	1.328079
C11	C15	1.510973
C11	H21	1.092992
C11	H22	1.089616
C12	C16	1.512552
C12	H23	1.089446
C12	H24	1.091687
C13	C17	1.384374
C14	H25	1.081790
C14	C18	1.382878
C15	H26	1.088456
C15	H27	1.090210
C15	H28	1.089488
C16	H31	1.089272
C16	H30	1.089651
C16	H29	1.090419
C17	H32	1.080335
C17	C19	1.384624
C18	C19	1.385753
C18	H33	1.080553
C20	H34	1.081137

Total SCF energy

	Value	Units
Total Energy	-2488.77720820	Eh
Nuclear Repulsion	2306.21874951	Eh
Electronic Energy	-4794.99595770	Eh
One Electron Energy	-8016.14039602	Eh
Two Electron Energy	3221.14443831	Eh
Potential Energy	-4971.54973509	Eh
Kinetic Energy	2482.77252689	Eh
Virial Ratio	2.00241854
Dispersion correction	-0.020334793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.95858	-31.00138	0.95720
y	11.33716	-11.41028	-0.07312
z	-15.36525	14.67030	-0.69495
μ [Debye]			3.01235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7772082	Eh
Final Single Point Energy	-2488.79754299
Nuclear Repulsion	2306.21874951	Eh
Dispersion correction	-0.020334793	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License