Chlorfenvinphos_CONF335_gas

Title:	Chlorfenvinphos_CONF335_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386116
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_CONF335_gas
Cl	-0.362056	-0.139343	2.773833
Cl	-4.709468	2.039674	0.536229
Cl	-1.083098	-3.460485	0.198995
P	1.829168	0.463058	-1.313153
O	1.493806	-0.507769	-0.040873
O	1.626015	1.930145	-0.764067
O	3.412922	0.319655	-1.394101
O	1.072131	0.139397	-2.527755
C	-0.932373	-0.378195	0.144801
C	0.299348	-1.183248	0.019208
C	1.785244	2.369612	0.589803
C	4.024452	-0.579362	-2.328876
C	-1.326182	0.146795	1.371362
C	-1.733959	-0.130608	-0.964595
C	3.208250	2.293475	1.096381
C	3.764232	-2.037725	-2.019704
C	-2.484608	0.892724	1.504444
C	-2.895639	0.613278	-0.857435
C	-3.261727	1.117021	0.380172
C	0.330142	-2.508641	0.014686
H	1.440325	3.402517	0.581226
H	1.116157	1.805862	1.241718
H	3.690776	-0.337662	-3.339699
H	5.089633	-0.359847	-2.266455
H	-1.431092	-0.520231	-1.925908
H	3.255196	2.763773	2.079202
H	3.553095	1.266618	1.207774
H	3.897210	2.820158	0.437332
H	4.368640	-2.659067	-2.681327
H	4.034067	-2.281789	-0.992335
H	2.720678	-2.305822	-2.186110
H	-2.778338	1.284208	2.467642
H	-3.508441	0.800168	-1.727531
H	1.253272	-3.064465	-0.076442

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	1.725786
Cl2	C19	1.723832
Cl3	C20	1.713833
P4	O7	1.592292
P4	O6	1.579592
P4	O5	1.635136
P4	O8	1.467351
O5	C10	1.373540
O6	C11	1.432288
O7	C12	1.433878
C9	C10	1.476828
C9	C14	1.390899
C9	C13	1.391097
C10	C20	1.325758
C11	H21	1.089007
C11	C15	1.512403
C11	H22	1.091093
C12	H23	1.091568
C12	H24	1.089355
C12	C16	1.513316
C13	C17	1.384222
C14	H25	1.080582
C14	C18	1.383600
C15	H26	1.090560
C15	H27	1.088927
C15	H28	1.089223
C16	H31	1.090216
C16	H30	1.089892
C16	H29	1.090468
C17	H32	1.080411
C17	C19	1.384995
C18	C19	1.385442
C18	H33	1.080519
C20	H34	1.081394

Total SCF energy

	Value	Units
Total Energy	-2488.77646722	Eh
Nuclear Repulsion	2302.64082275	Eh
Electronic Energy	-4791.41728997	Eh
One Electron Energy	-8008.63602214	Eh
Two Electron Energy	3217.21873217	Eh
Potential Energy	-4971.53158568	Eh
Kinetic Energy	2482.75511846	Eh
Virial Ratio	2.00242527
Dispersion correction	-0.020965923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.87269	-30.72285	1.14983
y	4.18036	-4.11458	0.06578
z	-10.07338	10.42686	0.35348
μ [Debye]			3.06220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77646722	Eh
Final Single Point Energy	-2488.79743314
Nuclear Repulsion	2302.64082275	Eh
Dispersion correction	-0.020965923	Eh

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