Chlorfenvinphos_CONF592_gas

Title:	Chlorfenvinphos_CONF592_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386061
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_CONF592_gas
Cl	-1.874358	2.166081	1.824884
Cl	-5.369511	-0.937080	-0.759046
Cl	0.065825	-0.255511	3.141602
P	2.481498	0.203546	-0.901176
O	0.998604	0.754756	-0.572369
O	2.192886	-1.357834	-1.006561
O	2.633815	0.657142	-2.413155
O	3.549541	0.628670	0.018358
C	-1.101611	0.078096	0.274418
C	0.310217	0.385259	0.560727
C	3.245792	-2.313685	-0.803570
C	3.435303	1.793706	-2.773877
C	-2.160733	0.815239	0.797945
C	-1.399221	-0.968160	-0.596066
C	3.412776	-2.660874	0.657691
C	4.871827	1.397025	-3.024540
C	-3.475957	0.506385	0.484319
C	-2.702002	-1.295098	-0.918154
C	-3.735039	-0.550998	-0.368759
C	0.899744	0.296533	1.748940
H	2.951166	-3.188129	-1.383012
H	4.185584	-1.945879	-1.224214
H	2.975983	2.192502	-3.677469
H	3.379073	2.566930	-2.005116
H	-0.587068	-1.542665	-1.021693
H	4.140986	-3.466702	0.759366
H	3.774020	-1.807618	1.228853
H	2.473040	-3.000683	1.092589
H	5.433867	2.260817	-3.381028
H	5.347927	1.043154	-2.111116
H	4.939824	0.618452	-3.784212
H	-4.284148	1.092030	0.898189
H	-2.913572	-2.116007	-1.588083
H	1.935206	0.558127	1.915892

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	1.720869
Cl2	C19	1.724205
Cl3	C20	1.714550
P4	O8	1.472070
P4	O7	1.585885
P4	O5	1.615834
P4	O6	1.591323
O5	C10	1.376340
O6	C11	1.436477
O7	C12	1.436761
C9	C10	1.472950
C9	C13	1.392552
C9	C14	1.393185
C10	C20	1.329385
C11	C15	1.511194
C11	H22	1.093358
C11	H21	1.089592
C12	H24	1.091802
C12	C16	1.511221
C12	H23	1.089262
C13	C17	1.386927
C14	H25	1.082038
C14	C18	1.381256
C15	H28	1.089821
C15	H27	1.088471
C15	H26	1.090865
C16	H29	1.090463
C16	H30	1.089146
C16	H31	1.089909
C17	H32	1.080482
C17	C19	1.383085
C18	H33	1.080490
C18	C19	1.386609
C20	H34	1.080965

Total SCF energy

	Value	Units
Total Energy	-2488.77901682	Eh
Nuclear Repulsion	2235.53272086	Eh
Electronic Energy	-4724.31173769	Eh
One Electron Energy	-7874.54035879	Eh
Two Electron Energy	3150.22862111	Eh
Potential Energy	-4971.53375087	Eh
Kinetic Energy	2482.75473405	Eh
Virial Ratio	2.00242645
Dispersion correction	-0.018220483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.63160	-37.77968	0.85193
y	-8.13645	7.53502	-0.60143
z	-18.20021	17.11015	-1.09006
μ [Debye]			3.83444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77901682	Eh
Final Single Point Energy	-2488.79723731
Nuclear Repulsion	2235.53272086	Eh
Dispersion correction	-0.018220483	Eh

Report data

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