Chlorfenvinphos_CONF305_gas

Title:	Chlorfenvinphos_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386123
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_CONF305_gas
Cl	0.150671	-0.211665	2.075730
Cl	-5.058653	0.982685	1.886442
Cl	-0.984859	-2.809422	-1.746722
P	2.550341	0.336583	-0.997148
O	0.940824	0.545785	-0.881965
O	3.041966	1.801224	-0.667517
O	2.839652	-0.546546	0.298084
O	3.060095	-0.193005	-2.266097
C	-1.238533	-0.110556	-0.241114
C	0.001568	-0.443942	-0.968159
C	2.715123	2.514782	0.534143
C	3.841817	-1.573257	0.309354
C	-1.272661	0.049309	1.141008
C	-2.421950	0.082410	-0.947369
C	1.664355	3.568167	0.270761
C	3.302267	-2.889295	-0.199137
C	-2.441839	0.385636	1.803396
C	-3.601621	0.420876	-0.310205
C	-3.599571	0.570325	1.067126
C	0.178931	-1.546646	-1.691300
H	2.387906	1.831289	1.320412
H	3.646200	2.973351	0.868009
H	4.715745	-1.264909	-0.268319
H	4.146412	-1.657491	1.352198
H	-2.413473	-0.032172	-2.022830
H	0.713315	3.124712	-0.018331
H	1.500957	4.148989	1.179178
H	1.979832	4.255320	-0.513247
H	4.042619	-3.673823	-0.039384
H	2.391174	-3.172687	0.327084
H	3.091728	-2.845372	-1.266292
H	-2.448888	0.494140	2.878378
H	-4.509982	0.568415	-0.876546
H	1.058970	-1.721634	-2.293646

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	1.722697
Cl2	C19	1.723438
Cl3	C20	1.718162
P4	O8	1.466473
P4	O6	1.579723
P4	O7	1.594128
P4	O5	1.627138
O5	C10	1.367184
O6	C11	1.435262
O7	C12	1.434781
C9	C14	1.391585
C9	C10	1.475666
C9	C13	1.391755
C10	C20	1.330544
C11	C15	1.510994
C11	H22	1.090255
C11	H21	1.091995
C12	H24	1.089678
C12	C16	1.510508
C12	H23	1.092032
C13	C17	1.385226
C14	C18	1.382809
C14	H25	1.081581
C15	H27	1.090539
C15	H28	1.089208
C15	H26	1.088441
C16	H29	1.090471
C16	H31	1.088612
C16	H30	1.089638
C17	C19	1.384394
C17	H32	1.080467
C18	C19	1.385417
C18	H33	1.080569
C20	H34	1.080699

Total SCF energy

	Value	Units
Total Energy	-2488.77786028	Eh
Nuclear Repulsion	2290.91819333	Eh
Electronic Energy	-4779.69605361	Eh
One Electron Energy	-7984.96561748	Eh
Two Electron Energy	3205.26956387	Eh
Potential Energy	-4971.52762259	Eh
Kinetic Energy	2482.74976231	Eh
Virial Ratio	2.00242799
Dispersion correction	-0.020367138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.49852	-24.43615	0.06237
y	5.77683	-5.49579	0.28104
z	-1.57538	2.61492	1.03954
μ [Debye]			2.74175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77786028	Eh
Final Single Point Energy	-2488.79822742
Nuclear Repulsion	2290.91819333	Eh
Dispersion correction	-0.020367138	Eh

Report data

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