Chlorfenvinphos_CONF589_gas

Title:	Chlorfenvinphos_CONF589_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386062
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_CONF589_gas
Cl	-1.806514	2.008888	2.183340
Cl	-5.582879	-0.072226	-0.970020
Cl	-0.277134	-0.870586	3.071231
P	2.337330	-0.002425	-0.815180
O	0.937985	0.675107	-0.364158
O	1.844180	-1.415159	-1.354272
O	2.621693	0.803861	-2.148411
O	3.404344	-0.013292	0.198280
C	-1.263709	0.133454	0.301130
C	0.164031	0.187637	0.661657
C	2.660002	-2.589756	-1.205131
C	3.383120	2.022020	-2.134408
C	-2.233215	0.911619	0.927945
C	-1.664331	-0.693607	-0.745717
C	2.415325	-3.269299	0.121447
C	4.834184	1.755494	-2.457778
C	-3.564257	0.851221	0.542674
C	-2.985305	-0.772220	-1.142833
C	-3.929059	0.004553	-0.488379
C	0.685339	-0.197247	1.822186
H	2.380078	-3.236788	-2.035505
H	3.716575	-2.340897	-1.322620
H	2.923033	2.661525	-2.887345
H	3.290123	2.530241	-1.172081
H	-0.921146	-1.293162	-1.254962
H	1.358934	-3.497567	0.261420
H	2.969877	-4.207273	0.159541
H	2.749572	-2.648933	0.951425
H	5.302160	1.144494	-1.687009
H	4.938075	1.250873	-3.417958
H	5.376819	2.699279	-2.515333
H	-4.301845	1.465029	1.039255
H	-3.278964	-1.427065	-1.950746
H	1.738227	-0.115617	2.052567

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	1.721072
Cl2	C19	1.724237
Cl3	C20	1.714600
P4	O6	1.590482
P4	O7	1.583813
P4	O8	1.471645
P4	O5	1.618838
O5	C10	1.374383
O6	C11	1.437876
O7	C12	1.436621
C9	C10	1.473553
C9	C13	1.392257
C9	C14	1.392988
C10	C20	1.329182
C11	C15	1.510449
C11	H22	1.091825
C11	H21	1.089279
C12	C16	1.510361
C12	H24	1.092250
C12	H23	1.089753
C13	C17	1.386995
C14	H25	1.082183
C14	C18	1.381613
C15	H27	1.090309
C15	H28	1.088778
C15	H26	1.089798
C16	H29	1.089223
C16	H30	1.089670
C16	H31	1.090181
C17	C19	1.383112
C17	H32	1.080458
C18	H33	1.080639
C18	C19	1.386491
C20	H34	1.080885

Total SCF energy

	Value	Units
Total Energy	-2488.77933024	Eh
Nuclear Repulsion	2238.47429241	Eh
Electronic Energy	-4727.25362265	Eh
One Electron Energy	-7880.39804900	Eh
Two Electron Energy	3153.14442635	Eh
Potential Energy	-4971.53727064	Eh
Kinetic Energy	2482.75794039	Eh
Virial Ratio	2.00242528
Dispersion correction	-0.018344108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.93206	-35.25666	0.67540
y	-8.27620	7.89892	-0.37728
z	-18.19877	17.12481	-1.07396
μ [Debye]			3.36430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77933024	Eh
Final Single Point Energy	-2488.79767435
Nuclear Repulsion	2238.47429241	Eh
Dispersion correction	-0.018344108	Eh

Report data

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