Chlorfenvinphos_CONF269_gas

Title:	Chlorfenvinphos_CONF269_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386133
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_CONF269_gas
Cl	-1.178279	0.718609	2.394176
Cl	-4.410308	1.072898	-1.841383
Cl	-1.079309	-2.694645	2.658729
P	1.980283	0.229480	-0.417442
O	1.539683	-1.226479	0.143549
O	3.567233	0.143604	-0.335131
O	1.723650	0.013554	-1.969006
O	1.350998	1.374422	0.254340
C	-0.850595	-0.803408	0.179193
C	0.341269	-1.424094	0.785284
C	4.258908	0.631866	0.824296
C	1.886031	1.105405	-2.886334
C	-1.600352	0.179169	0.821233
C	-1.221040	-1.177792	-1.109405
C	4.667580	2.075970	0.649296
C	0.609174	1.898420	-3.042999
C	-2.696724	0.758920	0.202669
C	-2.312950	-0.614707	-1.742417
C	-3.044451	0.353267	-1.073586
C	0.349884	-2.233773	1.836628
H	3.647624	0.513777	1.722458
H	5.131248	-0.011835	0.935219
H	2.710766	1.752467	-2.573489
H	2.180956	0.646026	-3.829460
H	-0.642741	-1.933342	-1.623827
H	5.272600	2.206906	-0.247686
H	3.796225	2.725595	0.585266
H	5.264581	2.396203	1.503582
H	-0.216498	1.257744	-3.350105
H	0.332369	2.393930	-2.114532
H	0.746688	2.661432	-3.809506
H	-3.265290	1.523891	0.711077
H	-2.593572	-0.925260	-2.738691
H	1.264527	-2.665317	2.219076

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	1.715602
Cl2	C19	1.724223
Cl3	C20	1.711971
P4	O6	1.591402
P4	O7	1.587399
P4	O5	1.621313
P4	O8	1.469076
O5	C10	1.373707
O6	C11	1.435648
O7	C12	1.435269
C9	C13	1.392770
C9	C10	1.474156
C9	C14	1.392077
C10	C20	1.327019
C11	H21	1.092844
C11	H22	1.089785
C11	C15	1.510985
C12	H24	1.089723
C12	H23	1.093960
C12	C16	1.511218
C13	C17	1.385916
C14	H25	1.081626
C14	C18	1.382041
C15	H28	1.090305
C15	H27	1.088748
C15	H26	1.089849
C16	H31	1.090243
C16	H30	1.088211
C16	H29	1.089272
C17	C19	1.383581
C17	H32	1.080244
C18	H33	1.080627
C18	C19	1.385425
C20	H34	1.081235

Total SCF energy

	Value	Units
Total Energy	-2488.77659602	Eh
Nuclear Repulsion	2312.94087076	Eh
Electronic Energy	-4801.71746678	Eh
One Electron Energy	-8029.78945654	Eh
Two Electron Energy	3228.07198976	Eh
Potential Energy	-4971.55871220	Eh
Kinetic Energy	2482.78211618	Eh
Virial Ratio	2.00241442
Dispersion correction	-0.020328505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.83118	-28.61871	1.21248
y	12.74139	-12.63459	0.10681
z	-15.86563	15.06686	-0.79877
μ [Debye]			3.70051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77659602	Eh
Final Single Point Energy	-2488.79692452
Nuclear Repulsion	2312.94087076	Eh
Dispersion correction	-0.020328505	Eh

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