Chlorfenvinphos_CONF534_gas

Title:	Chlorfenvinphos_CONF534_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386071
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_CONF534_gas
Cl	-1.273222	2.607444	0.263515
Cl	-4.244552	-1.105624	2.723684
Cl	-1.167727	-0.545133	-3.207261
P	2.739681	0.201074	-0.528978
O	1.253217	0.846968	-0.411200
O	3.448403	0.891557	0.701534
O	2.445941	-1.313217	-0.104363
O	3.438363	0.381257	-1.803854
C	-0.936774	-0.041206	-0.143655
C	0.173239	0.298085	-1.053196
C	2.910332	0.905966	2.032177
C	2.995245	-2.432141	-0.816336
C	-1.643529	0.946844	0.535738
C	-1.281984	-1.367825	0.086909
C	2.322148	2.258360	2.360241
C	1.890167	-3.242595	-1.453327
C	-2.662968	0.630665	1.418743
C	-2.294812	-1.709769	0.964812
C	-2.977893	-0.701851	1.626286
C	0.173219	0.123392	-2.369825
H	2.167387	0.115651	2.165636
H	3.747786	0.676605	2.691623
H	3.704530	-2.091258	-1.571625
H	3.542558	-3.031871	-0.087747
H	-0.742437	-2.146665	-0.434036
H	2.002824	2.272052	3.402789
H	3.059024	3.049436	2.225447
H	1.455684	2.482644	1.741275
H	1.185724	-3.612101	-0.707750
H	1.341435	-2.661203	-2.194565
H	2.317340	-4.108283	-1.960312
H	-3.204530	1.413044	1.930888
H	-2.550184	-2.746007	1.134018
H	1.013591	0.395827	-2.994164

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	1.723028
Cl2	C19	1.723874
Cl3	C20	1.716497
P4	O8	1.464900
P4	O7	1.599893
P4	O6	1.578991
P4	O5	1.625000
O5	C10	1.371052
O6	C11	1.435388
O7	C12	1.435490
C9	C10	1.474623
C9	C13	1.391877
C9	C14	1.390053
C10	C20	1.328168
C11	C15	1.510813
C11	H22	1.090323
C11	H21	1.092875
C12	H23	1.090756
C12	C16	1.511222
C12	H24	1.090903
C13	C17	1.385252
C14	C18	1.383279
C14	H25	1.081243
C15	H27	1.089476
C15	H26	1.090441
C15	H28	1.088201
C16	H30	1.090210
C16	H31	1.090379
C16	H29	1.090257
C17	H32	1.080601
C17	C19	1.384865
C18	C19	1.385657
C18	H33	1.080571
C20	H34	1.081779

Total SCF energy

	Value	Units
Total Energy	-2488.77785102	Eh
Nuclear Repulsion	2288.61218676	Eh
Electronic Energy	-4777.39003778	Eh
One Electron Energy	-7980.09471895	Eh
Two Electron Energy	3202.70468118	Eh
Potential Energy	-4971.52683831	Eh
Kinetic Energy	2482.74898729	Eh
Virial Ratio	2.00242830
Dispersion correction	-0.020674103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.07670	-24.19725	-0.12055
y	-10.61784	9.51461	-1.10322
z	5.90233	-4.80352	1.09881
μ [Debye]			3.96962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77785102	Eh
Final Single Point Energy	-2488.79852512
Nuclear Repulsion	2288.61218676	Eh
Dispersion correction	-0.020674103	Eh

Report data

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