pyrifenox_E_CONF40_water

Title:	pyrifenox_E_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212974
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_CONF40_water
Cl	-0.383010	-2.336577	-2.005489
Cl	-4.438281	-1.308565	1.341462
O	3.462738	-0.838110	0.212259
N	2.182170	-1.151144	0.553271
N	2.217997	3.713545	0.311810
C	1.559911	0.378875	-1.306313
C	1.307841	-0.587315	-0.180405
C	-0.102097	-0.817373	0.210776
C	1.334835	1.781946	-0.807621
C	-0.975338	-1.558350	-0.578831
C	-0.606699	-0.242204	1.372584
C	0.097605	2.404228	-0.913599
C	2.354731	2.487943	-0.178593
C	-2.309016	-1.721162	-0.244453
C	-1.935031	-0.388453	1.735955
C	-2.774098	-1.123444	0.915558
C	-0.060198	3.682967	-0.404162
C	1.027281	4.293479	0.197191
C	4.374710	-1.551970	1.027396
H	2.567004	0.269161	-1.704682
H	0.867224	0.172231	-2.122949
H	0.050291	0.340932	2.003496
H	-0.731687	1.900101	-1.394546
H	3.335620	2.036434	-0.074512
H	-2.966889	-2.305707	-0.871777
H	-2.304935	0.070497	2.641753
H	-1.006650	4.200526	-0.474367
H	0.933293	5.293563	0.602900
H	4.251531	-1.307289	2.084209
H	5.368339	-1.245196	0.707831
H	4.278913	-2.631638	0.895313

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	1.729694
Cl2	C16	1.727764
O3	C19	1.416241
O3	N4	1.361666
N4	C7	1.273042
N5	C18	1.329385
N5	C13	1.327137
C6	C9	1.505975
C6	C7	1.504902
C6	H21	1.090601
C6	H20	1.088564
C7	C8	1.481173
C8	C11	1.391129
C8	C10	1.391070
C9	C13	1.390790
C9	C12	1.388958
C10	C14	1.384563
C11	C15	1.384880
C11	H22	1.081542
C12	C17	1.385497
C12	H23	1.083134
C13	H24	1.084821
C14	C16	1.385350
C14	H25	1.080752
C15	C16	1.384665
C15	H26	1.080710
C17	C18	1.384544
C17	H27	1.081003
C18	H28	1.083329
C19	H31	1.091928
C19	H29	1.091740
C19	H30	1.087902

Solvation input


CPCM Dielectric	-0.02107779Eh
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	-1645.85638179	Eh
Nuclear Repulsion	1608.54919842	Eh
Electronic Energy	-3254.40558020	Eh
One Electron Energy	-5452.67464489	Eh
Two Electron Energy	2198.26906468	Eh
Potential Energy	-3287.31266032	Eh
Kinetic Energy	1641.45627854	Eh
Virial Ratio	2.00268061
Dispersion correction	-0.015687434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.27083	-20.78107	-0.51024
y	11.71516	-11.67180	0.04337
z	2.92081	-3.23325	-0.31244
μ [Debye]			1.52474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85638179	Eh
Final Single Point Energy	-1645.87206922
CPCM Dielectric	-0.02107779	Eh
Nuclear Repulsion	1608.54919842	Eh
Dispersion correction	-0.015687434	Eh

Report data

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