pyrifenox_E_CONF46_octanol

Title:	pyrifenox_E_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213032
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_CONF46_octanol
Cl	-0.070395	-2.345118	-2.020662
Cl	-4.555090	-1.776173	0.853238
O	3.295987	-0.380668	0.695143
N	2.025196	-0.824730	0.884058
N	0.039957	3.801592	-0.303847
C	1.551856	0.470292	-1.174763
C	1.217597	-0.438642	-0.017411
C	-0.198459	-0.810828	0.202190
C	1.451040	1.904520	-0.723964
C	-0.895378	-1.636680	-0.675590
C	-0.886745	-0.305195	1.301350
C	2.552649	2.623023	-0.274330
C	0.219680	2.554799	-0.717161
C	-2.232598	-1.942917	-0.488384
C	-2.224039	-0.594147	1.515537
C	-2.884944	-1.408167	0.610895
C	2.377695	3.930191	0.150756
C	1.102747	4.472823	0.122937
C	4.139277	-0.868590	1.721622
H	2.548189	0.259345	-1.562927
H	0.848763	0.297964	-1.989581
H	-0.366252	0.337333	1.999135
H	3.536538	2.172562	-0.266725
H	-0.666193	2.036489	-1.072406
H	-2.751062	-2.591649	-1.180588
H	-2.739473	-0.183894	2.372702
H	3.214803	4.520565	0.498129
H	0.933190	5.491477	0.453139
H	4.190966	-1.959697	1.720872
H	3.817380	-0.525374	2.707418
H	5.130650	-0.468847	1.515462

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	1.729653
Cl2	C16	1.727294
O3	C19	1.415226
O3	N4	1.359334
N4	C7	1.270404
N5	C18	1.327486
N5	C13	1.325753
C6	C7	1.509090
C6	C9	1.506783
C6	H21	1.089938
C6	H20	1.089885
C7	C8	1.480527
C8	C10	1.392202
C8	C11	1.391961
C9	C13	1.392536
C9	C12	1.389950
C10	C14	1.384552
C11	C15	1.384819
C11	H22	1.081970
C12	C17	1.385639
C12	H23	1.082132
C13	H24	1.086101
C14	C16	1.385614
C14	H25	1.081113
C15	C16	1.384847
C15	H26	1.081070
C17	C18	1.385899
C17	H27	1.081647
C18	H28	1.084177
C19	H30	1.092341
C19	H29	1.092331
C19	H31	1.088631

Solvation input


CPCM Dielectric	-0.01802289Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.86343887	Eh
Nuclear Repulsion	1601.00245536	Eh
Electronic Energy	-3246.86589423	Eh
One Electron Energy	-5437.77499838	Eh
Two Electron Energy	2190.90910416	Eh
Potential Energy	-3287.31067252	Eh
Kinetic Energy	1641.44723365	Eh
Virial Ratio	2.00269043
Dispersion correction	-0.015445199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.89943	-21.37738	1.52204
y	14.51009	-14.39938	0.11071
z	6.40268	-6.08098	0.32170
μ [Debye]			3.96420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86343887	Eh
Final Single Point Energy	-1645.87888407
CPCM Dielectric	-0.01802289	Eh
Nuclear Repulsion	1601.00245536	Eh
Dispersion correction	-0.015445199	Eh

Report data

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