pyrifenox_Z_CONF8_water

Title:	pyrifenox_Z_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212813
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_Z_CONF8_water
Cl	-0.841915	-1.240540	2.565376
Cl	-4.097698	1.308130	-0.841646
O	0.615725	-3.107069	-0.825920
N	1.575934	-2.420021	-0.142026
N	3.200295	2.250259	-1.377638
C	2.151196	-0.432523	1.037112
C	1.174362	-1.289337	0.281348
C	-0.165075	-0.719608	0.003358
C	2.267839	0.919140	0.389095
C	-1.136813	-0.598222	0.987436
C	-0.447627	-0.210326	-1.260487
C	1.511751	2.004141	0.812433
C	3.091135	1.105630	-0.714539
C	-2.352479	0.021581	0.743784
C	-1.651942	0.411620	-1.534634
C	-2.593073	0.524187	-0.523144
C	1.612835	3.205060	0.129954
C	2.467665	3.276474	-0.957507
C	1.140200	-4.332851	-1.300484
H	1.817872	-0.317080	2.071190
H	3.116894	-0.937990	1.067773
H	0.296339	-0.284453	-2.042554
H	0.851448	1.913854	1.666726
H	3.696237	0.281482	-1.079044
H	-3.092904	0.108183	1.526702
H	-1.848134	0.805205	-2.521806
H	1.038974	4.070224	0.431181
H	2.566785	4.201564	-1.512620
H	1.986281	-4.181175	-1.974232
H	0.334783	-4.813388	-1.852419
H	1.447315	-4.989135	-0.483133

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	1.728997
Cl2	C16	1.726241
O3	C19	1.415213
O3	N4	1.364459
N4	C7	1.272380
N5	C18	1.329050
N5	C13	1.327325
C6	C9	1.503504
C6	C7	1.503168
C6	H20	1.092588
C6	H21	1.090417
C7	C8	1.481878
C8	C11	1.391585
C8	C10	1.388315
C9	C13	1.389461
C9	C12	1.388564
C10	C14	1.386133
C11	C15	1.382877
C11	H22	1.081947
C12	C17	1.384992
C12	H23	1.083498
C13	H24	1.085464
C14	C16	1.384054
C14	H25	1.081060
C15	C16	1.386186
C15	H26	1.080698
C17	C18	1.385065
C17	H27	1.081001
C18	H28	1.083405
C19	H31	1.092287
C19	H29	1.092152
C19	H30	1.088230

Solvation input


CPCM Dielectric	-0.02156540Eh
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	-1645.85608690	Eh
Nuclear Repulsion	1635.58278998	Eh
Electronic Energy	-3281.43887687	Eh
One Electron Energy	-5506.83928674	Eh
Two Electron Energy	2225.40040986	Eh
Potential Energy	-3287.32344481	Eh
Kinetic Energy	1641.46735791	Eh
Virial Ratio	2.00267366
Dispersion correction	-0.016416490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.15567	-18.55550	-0.39983
y	-3.81428	3.87238	0.05809
z	-6.71586	7.07249	0.35663
μ [Debye]			1.36980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8560869	Eh
Final Single Point Energy	-1645.87250339
CPCM Dielectric	-0.0215654	Eh
Nuclear Repulsion	1635.58278998	Eh
Dispersion correction	-0.016416490	Eh

Report data

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