Chlorfenvinphos_CONF433_gas

Title:	Chlorfenvinphos_CONF433_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386097
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_CONF433_gas
Cl	-1.266290	0.736113	2.414077
Cl	-4.408468	1.037060	-1.893846
Cl	-1.114992	-2.709818	2.632557
P	1.940108	0.360159	-0.318200
O	1.550037	-1.108344	0.249981
O	3.528205	0.297092	-0.271969
O	1.648887	0.147267	-1.863791
O	1.294909	1.488779	0.364136
C	-0.856856	-0.770066	0.203362
C	0.335440	-1.361939	0.838703
C	4.228097	0.653960	0.928955
C	1.664584	1.247854	-2.780315
C	-1.641364	0.195204	0.830019
C	-1.193337	-1.153713	-1.091714
C	4.612184	2.115401	0.927609
C	0.868613	0.856263	-4.001794
C	-2.735800	0.753620	0.188423
C	-2.283007	-0.612372	-1.747615
C	-3.046903	0.342341	-1.095370
C	0.329993	-2.190934	1.874778
H	3.631562	0.415845	1.813834
H	5.111455	0.016025	0.952248
H	1.235811	2.135388	-2.309408
H	2.700680	1.472415	-3.046376
H	-0.589033	-1.897303	-1.593641
H	5.216903	2.336891	1.807192
H	5.201478	2.365482	0.045813
H	3.730713	2.753586	0.953790
H	1.280500	-0.034394	-4.475491
H	-0.172530	0.664234	-3.744218
H	0.892468	1.665883	-4.730981
H	-3.330755	1.506491	0.684643
H	-2.538159	-0.930097	-2.748544
H	1.242444	-2.600076	2.285955

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	1.715372
Cl2	C19	1.724546
Cl3	C20	1.712148
P4	O5	1.622186
P4	O6	1.590021
P4	O7	1.587131
P4	O8	1.468212
O5	C10	1.373372
O6	C11	1.435069
O7	C12	1.432325
C9	C13	1.392802
C9	C10	1.474972
C9	C14	1.391986
C10	C20	1.326919
C11	C15	1.511071
C11	H21	1.093418
C11	H22	1.089874
C12	H23	1.092390
C12	H24	1.093028
C12	C16	1.509611
C13	C17	1.386097
C14	H25	1.081684
C14	C18	1.382258
C15	H26	1.090142
C15	H28	1.088557
C15	H27	1.089666
C16	H31	1.089847
C16	H30	1.089587
C16	H29	1.089637
C17	C19	1.383496
C17	H32	1.080287
C18	H33	1.080699
C18	C19	1.385799
C20	H34	1.081217

Total SCF energy

	Value	Units
Total Energy	-2488.77704170	Eh
Nuclear Repulsion	2302.80633659	Eh
Electronic Energy	-4791.58337829	Eh
One Electron Energy	-8009.46566327	Eh
Two Electron Energy	3217.88228498	Eh
Potential Energy	-4971.55978233	Eh
Kinetic Energy	2482.78274063	Eh
Virial Ratio	2.00241435
Dispersion correction	-0.019739173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.22948	-29.04058	1.18890
y	10.16165	-10.14214	0.01951
z	-17.29975	16.46415	-0.83560
μ [Debye]			3.69400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7770417	Eh
Final Single Point Energy	-2488.79678087
Nuclear Repulsion	2302.80633659	Eh
Dispersion correction	-0.019739173	Eh

Report data

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