pyrifenox_E_CONF16_gas

Title:	pyrifenox_E_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213124
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF16_gas
Cl	-0.229090	0.072118	-1.974926
Cl	-4.483238	-1.715961	0.726379
O	3.431365	-1.066749	-0.194330
N	2.111865	-1.392672	-0.177141
N	1.949582	3.366575	-1.232113
C	1.870385	0.594563	1.299692
C	1.404171	-0.616238	0.531957
C	-0.051825	-0.897396	0.548302
C	1.466682	1.834446	0.547435
C	-0.877417	-0.618590	-0.537780
C	-0.640334	-1.421480	1.694615
C	0.267057	2.487499	0.789632
C	2.265089	2.324123	-0.483026
C	-2.241444	-0.867275	-0.489145
C	-1.996814	-1.682928	1.766212
C	-2.788294	-1.401667	0.664128
C	-0.077258	3.577722	0.007474
C	0.797343	3.975600	-0.991025
C	4.133539	-1.979414	-1.009702
H	1.400318	0.591976	2.286173
H	2.948033	0.570166	1.452854
H	-0.014295	-1.643875	2.549762
H	-0.393895	2.145859	1.577589
H	3.207230	1.834284	-0.709824
H	-2.866011	-0.644421	-1.342288
H	-2.431992	-2.102983	2.661715
H	-1.005694	4.108969	0.166011
H	0.559576	4.823274	-1.624160
H	4.065709	-3.000132	-0.626820
H	5.174218	-1.661103	-0.993341
H	3.770090	-1.962799	-2.039219

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	C10	1.721277
Cl2	C16	1.724961
O3	C19	1.410970
O3	N4	1.359265
N4	C7	1.267478
N5	C18	1.325402
N5	C13	1.321886
C6	C7	1.507585
C6	C9	1.505383
C6	H20	1.092755
C6	H21	1.088751
C7	C8	1.482984
C8	C10	1.392447
C8	C11	1.391057
C9	C13	1.392511
C9	C12	1.387169
C10	C14	1.387364
C11	C15	1.383300
C11	H22	1.082895
C12	C17	1.385247
C12	H23	1.083721
C13	H24	1.085822
C14	C16	1.383712
C14	H25	1.080556
C15	C16	1.385690
C15	H26	1.080626
C17	C18	1.385725
C17	H27	1.081365
C18	H28	1.084410
C19	H29	1.092275
C19	H31	1.091914
C19	H30	1.088394

Total SCF energy

	Value	Units
Total Energy	-1645.84335931	Eh
Nuclear Repulsion	1641.13655230	Eh
Electronic Energy	-3286.97991161	Eh
One Electron Energy	-5517.82354808	Eh
Two Electron Energy	2230.84363647	Eh
Potential Energy	-3287.32971458	Eh
Kinetic Energy	1641.48635527	Eh
Virial Ratio	2.00265430
Dispersion correction	-0.016625752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.87191	-19.87708	-0.00517
y	4.51357	-4.82095	-0.30738
z	5.15439	-4.12803	1.02636
μ [Debye]			2.72331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84335931	Eh
Final Single Point Energy	-1645.85998506
Nuclear Repulsion	1641.1365523	Eh
Dispersion correction	-0.016625752	Eh

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