Chlorfenvinphos_CONF548_gas

Title:	Chlorfenvinphos_CONF548_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386069
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_CONF548_gas
Cl	-0.418745	0.155157	2.843372
Cl	-4.464064	2.340347	0.094058
Cl	-1.367683	-3.506339	0.654116
P	1.883691	0.011409	-1.111559
O	1.452532	-0.799425	0.243665
O	1.346596	1.485666	-0.927968
O	3.442163	0.166850	-0.841513
O	1.428613	-0.637604	-2.344434
C	-0.951247	-0.468192	0.271721
C	0.209662	-1.379037	0.314243
C	1.607320	2.306031	0.217677
C	4.335213	-0.941399	-1.026031
C	-1.317709	0.291194	1.377495
C	-1.695090	-0.335725	-0.895535
C	0.589015	3.418887	0.236723
C	4.780358	-1.074373	-2.464313
C	-2.398143	1.156424	1.336184
C	-2.776701	0.524132	-0.962987
C	-3.119953	1.262399	0.158202
C	0.128525	-2.694943	0.446687
H	1.541503	1.715038	1.134213
H	2.621965	2.703338	0.145553
H	5.183025	-0.738204	-0.372297
H	3.872091	-1.867672	-0.674878
H	-1.406426	-0.909002	-1.765979
H	-0.422202	3.025332	0.333343
H	0.779768	4.074985	1.085745
H	0.640039	4.018910	-0.671046
H	5.511673	-1.879531	-2.544741
H	3.944376	-1.307956	-3.120976
H	5.253069	-0.157870	-2.815901
H	-2.673515	1.732820	2.207794
H	-3.344370	0.621161	-1.877143
H	1.003879	-3.329462	0.454085

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	1.724946
Cl2	C19	1.724158
Cl3	C20	1.714651
P4	O8	1.465706
P4	O7	1.589315
P4	O6	1.579750
P4	O5	1.637065
O5	C10	1.373192
O6	C11	1.432996
O7	C12	1.435201
C9	C10	1.476197
C9	C14	1.390445
C9	C13	1.390575
C10	C20	1.325041
C11	H22	1.092044
C11	H21	1.092540
C11	C15	1.508561
C12	H24	1.093514
C12	C16	1.511453
C12	H23	1.089698
C13	C17	1.384799
C14	C18	1.383397
C14	H25	1.081502
C15	H27	1.089812
C15	H26	1.089395
C15	H28	1.089346
C16	H29	1.090674
C16	H30	1.088409
C16	H31	1.089517
C17	H32	1.080632
C17	C19	1.385598
C18	C19	1.385614
C18	H33	1.080437
C20	H34	1.081163

Total SCF energy

	Value	Units
Total Energy	-2488.77980064	Eh
Nuclear Repulsion	2305.98549285	Eh
Electronic Energy	-4794.76529349	Eh
One Electron Energy	-8015.25325966	Eh
Two Electron Energy	3220.48796616	Eh
Potential Energy	-4971.54294990	Eh
Kinetic Energy	2482.76314926	Eh
Virial Ratio	2.00242337
Dispersion correction	-0.021269523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.51249	-27.48732	1.02518
y	8.56317	-8.18917	0.37400
z	-12.08504	12.60084	0.51580
μ [Debye]			3.06801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77980064	Eh
Final Single Point Energy	-2488.80107017
Nuclear Repulsion	2305.98549285	Eh
Dispersion correction	-0.021269523	Eh

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