Chlorfenvinphos_CONF282_gas

Title:	Chlorfenvinphos_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386128
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_CONF282_gas
Cl	-1.465878	-1.085724	2.827698
Cl	-4.796025	2.337141	0.433732
Cl	-1.039361	-3.208370	0.068343
P	2.327903	0.181076	-0.879294
O	1.394861	-0.124232	0.406292
O	3.289341	1.298592	-0.290840
O	3.259016	-1.108296	-0.912574
O	1.612639	0.509351	-2.124027
C	-1.011023	-0.109664	0.339897
C	0.247615	-0.881452	0.295562
C	2.982600	2.692415	-0.452028
C	3.880900	-1.534546	-2.135069
C	-1.854864	-0.132009	1.447813
C	-1.367397	0.697561	-0.738596
C	1.811497	3.145318	0.391814
C	4.951095	-0.582420	-2.619721
C	-3.021424	0.616597	1.483015
C	-2.527541	1.450498	-0.724204
C	-3.346947	1.402720	0.392275
C	0.339506	-2.200744	0.191971
H	3.892811	3.210449	-0.152910
H	2.804880	2.908342	-1.507671
H	4.311123	-2.507365	-1.900776
H	3.117430	-1.680145	-2.901665
H	-0.723987	0.727749	-1.607890
H	1.949820	2.881892	1.439441
H	1.723365	4.230245	0.325216
H	0.867409	2.720296	0.051806
H	4.530743	0.367589	-2.948728
H	5.692097	-0.387658	-1.845559
H	5.464135	-1.025051	-3.474073
H	-3.662147	0.586940	2.352491
H	-2.793046	2.064042	-1.573303
H	1.288485	-2.718352	0.189487

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	1.721907
Cl2	C19	1.724728
Cl3	C20	1.712270
P4	O8	1.472660
P4	O7	1.590773
P4	O6	1.587288
P4	O5	1.617564
O5	C10	1.379064
O6	C11	1.436250
O7	C12	1.436288
C9	C13	1.392855
C9	C10	1.477089
C9	C14	1.393471
C10	C20	1.326539
C11	H21	1.089181
C11	H22	1.092058
C11	C15	1.512836
C12	H23	1.089202
C12	C16	1.512200
C12	H24	1.091675
C13	C17	1.386547
C14	H25	1.081924
C14	C18	1.383132
C15	H26	1.089059
C15	H27	1.090536
C15	H28	1.089748
C16	H29	1.089706
C16	H31	1.090436
C16	H30	1.089194
C17	H32	1.080460
C17	C19	1.383354
C18	H33	1.080693
C18	C19	1.385725
C20	H34	1.080965

Total SCF energy

	Value	Units
Total Energy	-2488.77993776	Eh
Nuclear Repulsion	2256.38464795	Eh
Electronic Energy	-4745.16458571	Eh
One Electron Energy	-7916.30109662	Eh
Two Electron Energy	3171.13651091	Eh
Potential Energy	-4971.52693951	Eh
Kinetic Energy	2482.74700175	Eh
Virial Ratio	2.00242994
Dispersion correction	-0.019090606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.38402	-33.15105	1.23297
y	12.87902	-12.44310	0.43593
z	-16.55495	16.15168	-0.40327
μ [Debye]			3.47852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77993776	Eh
Final Single Point Energy	-2488.79902837
Nuclear Repulsion	2256.38464795	Eh
Dispersion correction	-0.019090606	Eh

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