Chlorfenvinphos_CONF512_gas

Title:	Chlorfenvinphos_CONF512_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386078
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_CONF512_gas
Cl	-1.894431	0.874610	2.778696
Cl	-5.379606	0.702016	-1.266188
Cl	-0.554929	-2.224949	2.387121
P	2.436648	0.104487	-0.514297
O	1.066640	0.623052	0.170384
O	1.868263	-0.790930	-1.701594
O	2.900701	1.433624	-1.242873
O	3.411878	-0.534814	0.383720
C	-1.215825	-0.008408	0.306263
C	0.166334	-0.227477	0.771272
C	2.588502	-1.939746	-2.173663
C	3.831008	2.327593	-0.610621
C	-2.220970	0.484071	1.134417
C	-1.531000	-0.255452	-1.028191
C	3.786122	-1.564035	-3.016040
C	5.261592	1.931109	-0.892343
C	-3.505120	0.701569	0.657512
C	-2.804292	-0.049702	-1.523202
C	-3.785362	0.428939	-0.669036
C	0.551821	-1.135568	1.661358
H	2.887148	-2.561931	-1.328094
H	1.863526	-2.500980	-2.762569
H	3.607418	3.309580	-1.025488
H	3.648229	2.377652	0.465351
H	-0.759811	-0.623579	-1.690867
H	4.227162	-2.466110	-3.441286
H	3.503824	-0.907008	-3.837804
H	4.556694	-1.070934	-2.423878
H	5.504177	0.974440	-0.433840
H	5.447818	1.867048	-1.963940
H	5.936754	2.681940	-0.481092
H	-4.271483	1.086179	1.314645
H	-3.031682	-0.256447	-2.559128
H	1.577521	-1.246609	1.983220

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	1.721279
Cl2	C19	1.724174
Cl3	C20	1.714170
P4	O6	1.592014
P4	O8	1.471806
P4	O7	1.585173
P4	O5	1.616979
O5	C10	1.376596
O6	C11	1.435748
O7	C12	1.436800
C9	C13	1.392369
C9	C10	1.474648
C9	C14	1.393246
C10	C20	1.328715
C11	H21	1.091463
C11	C15	1.511639
C11	H22	1.089672
C12	C16	1.511005
C12	H24	1.092534
C12	H23	1.089222
C13	C17	1.387006
C14	C18	1.381536
C14	H25	1.081383
C15	H26	1.090454
C15	H27	1.089345
C15	H28	1.089764
C16	H29	1.088250
C16	H31	1.090284
C16	H30	1.089543
C17	H32	1.080306
C17	C19	1.382965
C18	C19	1.386072
C18	H33	1.080552
C20	H34	1.080734

Total SCF energy

	Value	Units
Total Energy	-2488.77923171	Eh
Nuclear Repulsion	2229.84445438	Eh
Electronic Energy	-4718.62368609	Eh
One Electron Energy	-7863.15356204	Eh
Two Electron Energy	3144.52987594	Eh
Potential Energy	-4971.53979990	Eh
Kinetic Energy	2482.76056819	Eh
Virial Ratio	2.00242418
Dispersion correction	-0.018064431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.15052	-40.27999	0.87053
y	1.38833	-1.23410	0.15423
z	-21.89585	20.71848	-1.17737
μ [Debye]			3.74241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77923171	Eh
Final Single Point Energy	-2488.79729614
Nuclear Repulsion	2229.84445438	Eh
Dispersion correction	-0.018064431	Eh

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