Chlorfenvinphos_CONF112_gas

Title:	Chlorfenvinphos_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386164
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_CONF112_gas
Cl	-1.251848	1.248869	2.245815
Cl	-4.232696	0.747062	-2.172847
Cl	-0.884022	-3.306320	1.918556
P	2.311857	0.290516	-0.008910
O	1.457044	-0.225818	1.261322
O	2.192985	-0.982944	-0.958726
O	1.377198	1.372995	-0.716773
O	3.652469	0.756413	0.358046
C	-0.772172	-0.624136	0.362704
C	0.378861	-1.068824	1.170792
C	3.055672	-1.170479	-2.085864
C	1.699118	2.770935	-0.673888
C	-1.566452	0.448836	0.752630
C	-1.084631	-1.272183	-0.826664
C	2.701968	-0.278502	-3.256553
C	1.521206	3.381422	0.697334
C	-2.632078	0.879533	-0.019544
C	-2.145875	-0.864651	-1.614159
C	-2.908655	0.216631	-1.203487
C	0.433474	-2.209906	1.845354
H	4.094348	-1.022762	-1.782158
H	2.936750	-2.218856	-2.357857
H	2.720310	2.923527	-1.029424
H	1.021506	3.231552	-1.391802
H	-0.478006	-2.110694	-1.138866
H	1.647260	-0.362600	-3.515810
H	2.922779	0.769723	-3.059179
H	3.288587	-0.577803	-4.125563
H	1.716936	4.452601	0.639257
H	0.508070	3.242867	1.070096
H	2.220322	2.959384	1.418259
H	-3.240699	1.712126	0.302667
H	-2.376925	-1.378503	-2.536226
H	1.307239	-2.498865	2.412937

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	1.722971
Cl2	C19	1.724558
Cl3	C20	1.715598
P4	O7	1.595750
P4	O8	1.465932
P4	O6	1.593104
P4	O5	1.615796
O5	C10	1.371617
O6	C11	1.431726
O7	C12	1.435168
C9	C13	1.390752
C9	C10	1.475002
C9	C14	1.390033
C10	C20	1.326682
C11	H21	1.092202
C11	H22	1.089595
C11	C15	1.513685
C12	H23	1.092027
C12	C16	1.511488
C12	H24	1.089370
C13	C17	1.384670
C14	H25	1.081002
C14	C18	1.382921
C15	H26	1.089356
C15	H28	1.090358
C15	H27	1.089261
C16	H29	1.090462
C16	H31	1.089317
C16	H30	1.088390
C17	H32	1.080486
C17	C19	1.384794
C18	H33	1.080572
C18	C19	1.385516
C20	H34	1.081255

Total SCF energy

	Value	Units
Total Energy	-2488.77609748	Eh
Nuclear Repulsion	2326.09955982	Eh
Electronic Energy	-4814.87565730	Eh
One Electron Energy	-8055.48420390	Eh
Two Electron Energy	3240.60854660	Eh
Potential Energy	-4971.54251680	Eh
Kinetic Energy	2482.76641932	Eh
Virial Ratio	2.00242056
Dispersion correction	-0.021222483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.06129	-24.10795	-0.04666
y	10.32437	-10.28478	0.03958
z	-16.73319	15.43526	-1.29793
μ [Debye]			3.30274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77609748	Eh
Final Single Point Energy	-2488.79731996
Nuclear Repulsion	2326.09955982	Eh
Dispersion correction	-0.021222483	Eh

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