Chlorfenvinphos_CONF431_gas

Title:	Chlorfenvinphos_CONF431_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386098
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_CONF431_gas
Cl	-1.105034	1.708529	2.073191
Cl	-4.615160	0.514045	-1.792776
Cl	-0.647227	-2.741523	2.326486
P	2.305218	0.420013	-0.513527
O	1.558270	0.183766	0.915994
O	2.122683	-0.974056	-1.262942
O	1.312686	1.307229	-1.374602
O	3.661699	0.932142	-0.293447
C	-0.760933	-0.353735	0.367925
C	0.492130	-0.658921	1.085386
C	2.988135	-2.073603	-0.936806
C	1.552717	2.711963	-1.555132
C	-1.564495	0.718805	0.739128
C	-1.181169	-1.152292	-0.688824
C	4.217550	-2.086979	-1.814119
C	1.299558	3.517823	-0.301195
C	-2.749985	0.998213	0.079963
C	-2.360096	-0.894980	-1.363732
C	-3.136606	0.182645	-0.970608
C	0.636327	-1.675396	1.927917
H	3.272203	-2.048955	0.119082
H	2.386972	-2.970460	-1.086503
H	2.572433	2.865650	-1.912790
H	0.869006	3.007170	-2.349582
H	-0.569378	-1.991728	-0.987625
H	4.838297	-1.211275	-1.633739
H	4.811586	-2.975197	-1.596271
H	3.947293	-2.114849	-2.869115
H	0.290583	3.366576	0.078438
H	2.008250	3.269306	0.488468
H	1.419218	4.577772	-0.527463
H	-3.366113	1.829943	0.389918
H	-2.673323	-1.525310	-2.183433
H	1.568329	-1.865661	2.442808

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	1.723480
Cl2	C19	1.723922
Cl3	C20	1.715516
P4	O7	1.585472
P4	O6	1.593226
P4	O8	1.466544
P4	O5	1.630115
O5	C10	1.369478
O6	C11	1.436793
O7	C12	1.436483
C9	C10	1.475824
C9	C14	1.389608
C9	C13	1.390628
C10	C20	1.328109
C11	H22	1.090027
C11	H21	1.093710
C11	C15	1.510403
C12	H23	1.091494
C12	H24	1.088925
C12	C16	1.511905
C13	C17	1.384902
C14	H25	1.080844
C14	C18	1.382599
C15	H27	1.090536
C15	H28	1.089418
C15	H26	1.088449
C16	H29	1.088590
C16	H30	1.089758
C16	H31	1.090416
C17	C19	1.385037
C17	H32	1.080491
C18	C19	1.385204
C18	H33	1.080434
C20	H34	1.081638

Total SCF energy

	Value	Units
Total Energy	-2488.77622146	Eh
Nuclear Repulsion	2314.19279622	Eh
Electronic Energy	-4802.96901768	Eh
One Electron Energy	-8031.56858681	Eh
Two Electron Energy	3228.59956913	Eh
Potential Energy	-4971.53878335	Eh
Kinetic Energy	2482.76256188	Eh
Virial Ratio	2.00242216
Dispersion correction	-0.021152345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.69451	-26.77335	-0.07884
y	2.16990	-2.60433	-0.43444
z	-13.78007	13.12779	-0.65229
μ [Debye]			2.00211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77622146	Eh
Final Single Point Energy	-2488.79737381
Nuclear Repulsion	2314.19279622	Eh
Dispersion correction	-0.021152345	Eh

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