Chlorfenvinphos_CONF407_gas

Title:	Chlorfenvinphos_CONF407_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386103
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_CONF407_gas
Cl	-1.388272	1.570198	1.341971
Cl	-5.045852	-0.141149	-2.156779
Cl	-1.128115	-1.350031	3.114708
P	2.164687	0.177965	-0.191243
O	1.214819	-1.130354	-0.044023
O	3.226010	-0.369711	-1.239312
O	1.256451	1.142097	-1.064997
O	2.687305	0.709918	1.075654
C	-1.167061	-0.798200	0.043897
C	0.096156	-1.060276	0.757400
C	4.388951	-1.078162	-0.785992
C	1.346857	2.567615	-0.920439
C	-1.925347	0.350478	0.250705
C	-1.623570	-1.718478	-0.895190
C	5.534905	-0.139523	-0.484355
C	2.623397	3.128855	-1.505286
C	-3.119083	0.559747	-0.421380
C	-2.808744	-1.530414	-1.580739
C	-3.554539	-0.389881	-1.328185
C	0.216310	-1.301627	2.056524
H	4.154558	-1.691393	0.088368
H	4.644945	-1.758410	-1.597718
H	0.474925	2.954420	-1.445672
H	1.249886	2.837669	0.132106
H	-1.038970	-2.609427	-1.082333
H	6.425170	-0.717510	-0.234077
H	5.772524	0.481003	-1.348193
H	5.303839	0.507452	0.359961
H	2.590307	4.218295	-1.468997
H	3.498971	2.810160	-0.939350
H	2.751724	2.829776	-2.544887
H	-3.696992	1.454414	-0.239757
H	-3.152045	-2.262545	-2.297358
H	1.175739	-1.480049	2.521637

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	1.722506
Cl2	C19	1.724079
Cl3	C20	1.711600
P4	O6	1.588963
P4	O7	1.586786
P4	O8	1.470079
P4	O5	1.623460
O5	C10	1.377896
O6	C11	1.435212
O7	C12	1.435678
C9	C10	1.474275
C9	C13	1.391844
C9	C14	1.391832
C10	C20	1.326805
C11	C15	1.511701
C11	H22	1.089573
C11	H21	1.093388
C12	H24	1.090955
C12	C16	1.512148
C12	H23	1.088923
C13	C17	1.385820
C14	H25	1.081929
C14	C18	1.382021
C15	H28	1.088502
C15	H26	1.090541
C15	H27	1.089831
C16	H31	1.089351
C16	H29	1.090546
C16	H30	1.090174
C17	H32	1.080460
C17	C19	1.383369
C18	H33	1.080469
C18	C19	1.385933
C20	H34	1.081050

Total SCF energy

	Value	Units
Total Energy	-2488.77830085	Eh
Nuclear Repulsion	2283.87573775	Eh
Electronic Energy	-4772.65403860	Eh
One Electron Energy	-7971.45692868	Eh
Two Electron Energy	3198.80289008	Eh
Potential Energy	-4971.54721473	Eh
Kinetic Energy	2482.76891387	Eh
Virial Ratio	2.00242044
Dispersion correction	-0.019422803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.46817	-36.74403	0.72414
y	6.73887	-6.89270	-0.15383
z	-12.11399	11.25868	-0.85532
μ [Debye]			2.87527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77830085	Eh
Final Single Point Energy	-2488.79772366
Nuclear Repulsion	2283.87573775	Eh
Dispersion correction	-0.019422803	Eh

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