Chlorfenvinphos_CONF522_gas

Title:	Chlorfenvinphos_CONF522_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386074
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_CONF522_gas
Cl	-1.366620	-0.979695	2.788948
Cl	-5.185474	1.707041	0.195419
Cl	-0.520565	-3.117936	0.257415
P	2.224595	0.700929	-1.020960
O	1.344135	0.357913	0.295237
O	3.135157	1.871547	-0.475115
O	3.161615	-0.592975	-1.119933
O	1.487073	1.041607	-2.243578
C	-1.028627	-0.032647	0.268980
C	0.338631	-0.586284	0.273008
C	3.953337	1.791546	0.700897
C	3.584044	-1.101371	-2.397181
C	-1.883610	-0.166393	1.360505
C	-1.485879	0.680841	-0.837545
C	3.307095	2.506007	1.864594
C	2.569696	-2.055459	-2.983487
C	-3.164021	0.364485	1.344542
C	-2.759171	1.217708	-0.873219
C	-3.591765	1.049652	0.221484
C	0.655923	-1.875554	0.287610
H	4.174655	0.752006	0.953937
H	4.897723	2.266993	0.434765
H	3.783393	-0.280422	-3.088961
H	4.529866	-1.607039	-2.203680
H	-0.831829	0.814429	-1.688879
H	2.379792	2.024927	2.169328
H	3.987115	2.496220	2.717202
H	3.093802	3.545620	1.619305
H	2.958998	-2.473863	-3.912385
H	2.361200	-2.884476	-2.307545
H	1.634735	-1.546799	-3.211434
H	-3.812958	0.248105	2.200351
H	-3.098728	1.761089	-1.743320
H	1.679494	-2.219010	0.322663

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	1.723133
Cl2	C19	1.724166
Cl3	C20	1.711300
P4	O7	1.600622
P4	O6	1.580322
P4	O5	1.620261
P4	O8	1.467922
O5	C10	1.379507
O6	C11	1.434860
O7	C12	1.438150
C9	C10	1.475102
C9	C13	1.392950
C9	C14	1.393751
C10	C20	1.327819
C11	H21	1.092545
C11	H22	1.090294
C11	C15	1.510720
C12	H23	1.091905
C12	C16	1.510940
C12	H24	1.089827
C13	C17	1.386196
C14	H25	1.081849
C14	C18	1.382307
C15	H28	1.089246
C15	H27	1.090625
C15	H26	1.088206
C16	H30	1.089788
C16	H29	1.090628
C16	H31	1.088507
C17	C19	1.383358
C17	H32	1.080311
C18	H33	1.080573
C18	C19	1.385579
C20	H34	1.080226

Total SCF energy

	Value	Units
Total Energy	-2488.77826886	Eh
Nuclear Repulsion	2257.06742169	Eh
Electronic Energy	-4745.84569055	Eh
One Electron Energy	-7917.56672119	Eh
Two Electron Energy	3171.72103064	Eh
Potential Energy	-4971.52510985	Eh
Kinetic Energy	2482.74684098	Eh
Virial Ratio	2.00242934
Dispersion correction	-0.018883559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.70627	-32.15081	1.55546
y	5.24273	-5.54359	-0.30086
z	-10.97175	11.17815	0.20640
μ [Debye]			4.06097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77826886	Eh
Final Single Point Energy	-2488.79715242
Nuclear Repulsion	2257.06742169	Eh
Dispersion correction	-0.018883559	Eh

Report data

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