Chlorfenvinphos_CONF95_gas

Title:	Chlorfenvinphos_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386052
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_CONF95_gas
Cl	0.032070	-0.327119	2.222005
Cl	-4.480162	2.249282	0.955105
Cl	-0.957924	-3.428363	0.829287
P	2.105928	0.035625	-1.221605
O	0.838105	-0.902696	-1.588838
O	1.487314	1.292858	-0.455075
O	2.758524	-0.807645	-0.044967
O	2.921574	0.343094	-2.400695
C	-1.117566	-0.511496	-0.218337
C	-0.024794	-1.407283	-0.644541
C	1.315874	2.547128	-1.128793
C	4.126716	-0.634514	0.339174
C	-1.181448	0.036779	1.059193
C	-2.115791	-0.173764	-1.126598
C	0.177489	2.532554	-2.122746
C	4.358356	0.640637	1.118691
C	-2.211325	0.889172	1.426660
C	-3.155541	0.670687	-0.781970
C	-3.192808	1.196211	0.500038
C	0.121629	-2.668181	-0.261381
H	1.120988	3.266154	-0.333995
H	2.249315	2.830721	-1.619137
H	4.355530	-1.504216	0.954079
H	4.765663	-0.673766	-0.545853
H	-2.078369	-0.589246	-2.125049
H	0.372453	1.849783	-2.949825
H	-0.761635	2.250755	-1.648409
H	0.055683	3.530768	-2.544577
H	5.374354	0.641947	1.514372
H	4.248682	1.527758	0.495715
H	3.667046	0.721219	1.956559
H	-2.244703	1.306218	2.422881
H	-3.927768	0.914853	-1.497401
H	0.933468	-3.287557	-0.615957

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	1.719645
Cl2	C19	1.724333
Cl3	C20	1.712562
P4	O8	1.466311
P4	O5	1.619470
P4	O7	1.587911
P4	O6	1.597149
O5	C10	1.375100
O6	C11	1.434044
O7	C12	1.431603
C9	C13	1.391679
C9	C10	1.475884
C9	C14	1.391206
C10	C20	1.325939
C11	H21	1.089350
C11	H22	1.091867
C11	C15	1.511316
C12	C16	1.512387
C12	H24	1.092276
C12	H23	1.089424
C13	C17	1.386453
C14	C18	1.383093
C14	H25	1.082095
C15	H26	1.090067
C15	H28	1.090509
C15	H27	1.089202
C16	H30	1.089546
C16	H29	1.090329
C16	H31	1.089232
C17	C19	1.384272
C17	H32	1.080508
C18	C19	1.386041
C18	H33	1.080645
C20	H34	1.080941

Total SCF energy

	Value	Units
Total Energy	-2488.77565546	Eh
Nuclear Repulsion	2338.93796868	Eh
Electronic Energy	-4827.71362414	Eh
One Electron Energy	-8081.30022903	Eh
Two Electron Energy	3253.58660489	Eh
Potential Energy	-4971.54432804	Eh
Kinetic Energy	2482.76867258	Eh
Virial Ratio	2.00241947
Dispersion correction	-0.021711377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.84532	-22.69763	0.14769
y	14.05610	-13.53235	0.52376
z	-10.56937	10.97622	0.40685
μ [Debye]			1.72704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77565546	Eh
Final Single Point Energy	-2488.79736684
Nuclear Repulsion	2338.93796868	Eh
Dispersion correction	-0.021711377	Eh

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