Chlorfenvinphos_CONF209_water

Title:	Chlorfenvinphos_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385912
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_CONF209_water
Cl	-1.081474	1.771382	1.977798
Cl	-4.186204	0.633868	-2.232181
Cl	-1.020567	-3.005865	2.462548
P	2.258958	0.254066	0.133565
O	1.375597	-0.064114	1.449174
O	2.320470	-1.167882	-0.555916
O	1.323285	1.085304	-0.841263
O	3.526942	0.898607	0.528034
C	-0.848405	-0.519518	0.561712
C	0.271063	-0.893100	1.442341
C	3.338046	-1.500286	-1.533203
C	1.247364	2.530599	-0.789732
C	-1.517548	0.693680	0.701655
C	-1.240698	-1.369753	-0.467258
C	3.117959	-0.820929	-2.861743
C	2.173134	3.150907	-1.804818
C	-2.541847	1.062598	-0.152680
C	-2.267864	-1.030902	-1.330590
C	-2.907198	0.186278	-1.162080
C	0.310377	-1.941139	2.255023
H	4.319996	-1.259979	-1.123178
H	3.273725	-2.581195	-1.634788
H	0.208112	2.771137	-1.008899
H	1.465796	2.893504	0.215881
H	-0.723669	-2.310161	-0.603552
H	2.117311	-1.011614	-3.249050
H	3.277578	0.256348	-2.812810
H	3.835203	-1.223200	-3.577610
H	2.041389	4.233254	-1.790763
H	3.218652	2.939228	-1.582098
H	1.950824	2.801663	-2.813189
H	-3.049036	2.009291	-0.028438
H	-2.555548	-1.704788	-2.125335
H	1.179722	-2.172749	2.856284

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	1.726309
Cl2	C19	1.726647
Cl3	C20	1.717009
P4	O7	1.586421
P4	O8	1.476083
P4	O6	1.581488
P4	O5	1.616290
O5	C10	1.381036
O6	C11	1.449498
O7	C12	1.448205
C9	C13	1.392547
C9	C10	1.472508
C9	C14	1.391249
C10	C20	1.326794
C11	H21	1.090914
C11	H22	1.087576
C11	C15	1.508305
C12	H23	1.089008
C12	H24	1.091178
C12	C16	1.507392
C13	C17	1.383899
C14	H25	1.081787
C14	C18	1.383919
C15	H26	1.089800
C15	H28	1.090287
C15	H27	1.090137
C16	H29	1.090426
C16	H31	1.090048
C16	H30	1.089734
C17	H32	1.081159
C17	C19	1.385751
C18	H33	1.080974
C18	C19	1.385161
C20	H34	1.082090

Solvation input


CPCM Dielectric	-0.03047172Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2488.78848689	Eh
Nuclear Repulsion	2320.32031408	Eh
Electronic Energy	-4809.10880097	Eh
One Electron Energy	-8044.49787106	Eh
Two Electron Energy	3235.38907009	Eh
Potential Energy	-4971.50265950	Eh
Kinetic Energy	2482.71417261	Eh
Virial Ratio	2.00244664
Dispersion correction	-0.021159462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.97306	-26.30890	-0.33584
y	5.90832	-6.38367	-0.47535
z	-21.40233	19.52866	-1.87367
μ [Debye]			4.98696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78848689	Eh
Final Single Point Energy	-2488.80964635
CPCM Dielectric	-0.03047172	Eh
Nuclear Repulsion	2320.32031408	Eh
Dispersion correction	-0.021159462	Eh

Report data

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