pyrifenox_E_CONF12_water

Title:	pyrifenox_E_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212998
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF12_water
Cl	-0.395427	-0.172752	-1.985898
Cl	-4.534207	-1.938745	0.896034
O	3.313326	-0.936175	-0.279297
N	2.009335	-1.325285	-0.236941
N	2.355718	3.426819	-0.961390
C	1.768088	0.541712	1.380926
C	1.300610	-0.627822	0.556676
C	-0.141450	-0.958759	0.603003
C	1.519061	1.799493	0.591951
C	-0.989580	-0.798746	-0.490910
C	-0.699688	-1.409411	1.796806
C	0.270958	2.409603	0.564691
C	2.521085	2.355888	-0.194997
C	-2.342083	-1.097007	-0.410022
C	-2.042946	-1.721010	1.903366
C	-2.851757	-1.562193	0.789528
C	0.082727	3.523534	-0.236329
C	1.152934	3.991546	-0.980363
C	4.023749	-1.714196	-1.225040
H	1.205747	0.570991	2.315438
H	2.822190	0.451012	1.638739
H	-0.064864	-1.528315	2.665523
H	-0.543834	2.023268	1.165114
H	3.511869	1.914924	-0.194069
H	-2.984527	-0.963082	-1.269023
H	-2.447872	-2.079049	2.839108
H	-0.874907	4.023029	-0.284252
H	1.034979	4.858701	-1.619279
H	5.051149	-1.356953	-1.199513
H	3.629218	-1.582100	-2.234547
H	4.011941	-2.776108	-0.971380

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	1.726232
Cl2	C16	1.727360
O3	C19	1.415785
O3	N4	1.361467
N4	C7	1.272232
N5	C18	1.328897
N5	C13	1.327252
C6	C9	1.505493
C6	C7	1.505235
C6	H20	1.091053
C6	H21	1.088956
C7	C8	1.480271
C8	C10	1.393404
C8	C11	1.392797
C9	C13	1.390293
C9	C12	1.389510
C10	C14	1.387360
C11	C15	1.383037
C11	H22	1.082501
C12	C17	1.384885
C12	H23	1.083351
C13	H24	1.084483
C14	C16	1.383866
C14	H25	1.080996
C15	C16	1.385653
C15	H26	1.080634
C17	C18	1.384906
C17	H27	1.081136
C18	H28	1.083552
C19	H30	1.091883
C19	H31	1.091852
C19	H29	1.088037

Solvation input


CPCM Dielectric	-0.02361576Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.85446883	Eh
Nuclear Repulsion	1631.77696494	Eh
Electronic Energy	-3277.63143377	Eh
One Electron Energy	-5499.51593754	Eh
Two Electron Energy	2221.88450377	Eh
Potential Energy	-3287.30978125	Eh
Kinetic Energy	1641.45531242	Eh
Virial Ratio	2.00268003
Dispersion correction	-0.016328684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.24827	-20.65114	-0.40287
y	6.16744	-6.51248	-0.34504
z	4.16188	-2.62294	1.53894
μ [Debye]			4.13750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85446883	Eh
CPCM Dielectric	-0.02361576	Eh
Nuclear Repulsion	1631.77696494	Eh
Dispersion correction	-0.016328684	Eh

Report data

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