Chlorfenvinphos_CONF177_gas

Title:	Chlorfenvinphos_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386153
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_CONF177_gas
Cl	0.363181	-2.347658	-0.937353
Cl	-4.090452	0.126206	-2.572934
Cl	-1.515463	-1.514835	3.335316
P	1.856430	1.202365	0.549556
O	1.496115	-0.261694	1.150742
O	3.426124	1.244291	0.762214
O	1.606303	0.945423	-1.006232
O	1.147595	2.342934	1.136934
C	-0.843599	-0.403051	0.500248
C	0.208861	-0.562148	1.519724
C	4.332647	0.141702	0.663194
C	1.418303	2.050028	-1.903235
C	-0.859131	-1.165642	-0.664065
C	-1.849751	0.539846	0.683365
C	4.405029	-0.487006	-0.711890
C	-0.044743	2.387506	-2.064222
C	-1.857016	-1.014176	-1.612125
C	-2.855539	0.711662	-0.250189
C	-2.849743	-0.072755	-1.392539
C	0.011804	-0.989546	2.761130
H	5.300613	0.561295	0.935449
H	4.076722	-0.607688	1.415287
H	1.978724	2.925456	-1.565070
H	1.852617	1.730858	-2.850741
H	-1.832058	1.154897	1.572604
H	5.214872	-1.217602	-0.718433
H	3.488253	-1.008294	-0.981766
H	4.621422	0.255393	-1.479776
H	-0.613253	1.523773	-2.407666
H	-0.472938	2.737344	-1.126765
H	-0.157377	3.179878	-2.805428
H	-1.860022	-1.621708	-2.505884
H	-3.629105	1.450208	-0.095348
H	0.819785	-1.054770	3.476690

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	1.722177
Cl2	C19	1.724029
Cl3	C20	1.714107
P4	O7	1.596577
P4	O6	1.584588
P4	O8	1.465728
P4	O5	1.623182
O5	C10	1.372386
O6	C11	1.430836
O7	C12	1.435309
C9	C10	1.473878
C9	C13	1.391909
C9	C14	1.391017
C10	C20	1.327625
C11	H21	1.089559
C11	H22	1.092120
C11	C15	1.513727
C12	H24	1.090076
C12	H23	1.093070
C12	C16	1.510070
C13	C17	1.384751
C14	C18	1.382987
C14	H25	1.081363
C15	H28	1.089785
C15	H27	1.088601
C15	H26	1.090715
C16	H31	1.090837
C16	H30	1.088376
C16	H29	1.089583
C17	C19	1.385640
C17	H32	1.080699
C18	H33	1.080662
C18	C19	1.385751
C20	H34	1.081256

Total SCF energy

	Value	Units
Total Energy	-2488.77607865	Eh
Nuclear Repulsion	2340.85300334	Eh
Electronic Energy	-4829.62908199	Eh
One Electron Energy	-8085.06589350	Eh
Two Electron Energy	3255.43681150	Eh
Potential Energy	-4971.53741405	Eh
Kinetic Energy	2482.76133540	Eh
Virial Ratio	2.00242260
Dispersion correction	-0.022593639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.02686	-22.19395	0.83290
y	13.46648	-13.74651	-0.28003
z	-8.90448	8.15576	-0.74872
μ [Debye]			2.93435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77607865	Eh
Final Single Point Energy	-2488.79867229
Nuclear Repulsion	2340.85300334	Eh
Dispersion correction	-0.022593639	Eh

Report data

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