penconazole_CONF52_octanol

Title:	penconazole_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207489
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

33
penconazole_CONF52_octanol
Cl	0.569021	0.369246	2.754090
Cl	4.043043	3.286108	-0.069562
N	-1.487491	-2.643044	-0.996444
N	-2.741120	-2.560981	-1.444982
N	-2.388291	-4.545870	-0.471698
C	-0.586140	-0.598476	0.066182
C	-1.926776	0.139123	0.224235
C	-0.550993	-1.549970	-1.134779
C	0.576295	0.364744	0.030781
C	-2.297894	1.090931	-0.904292
C	1.157022	0.862877	1.197729
C	1.113388	0.825787	-1.170433
C	-3.655732	1.737002	-0.672020
C	2.216903	1.756659	1.183590
C	2.170739	1.718837	-1.221590
C	-1.291162	-3.828938	-0.418646
C	2.717120	2.176407	-0.036095
C	-3.241927	-3.723065	-1.109482
H	-0.464582	-1.228315	0.951890
H	-2.719091	-0.604473	0.345737
H	-1.899406	0.695095	1.165619
H	0.444136	-1.983202	-1.235846
H	-0.784565	-1.054785	-2.075073
H	-1.540842	1.873634	-1.000796
H	-2.318255	0.561762	-1.861137
H	0.702551	0.485021	-2.111267
H	-4.452899	0.991585	-0.647728
H	-3.896955	2.449380	-1.462185
H	-3.682854	2.278294	0.276025
H	2.643650	2.114783	2.110094
H	2.556704	2.047195	-2.176563
H	-0.346299	-4.121648	0.012660
H	-4.262770	-3.988705	-1.337186

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	C11	1.735418
Cl2	C17	1.729343
N3	C8	1.446021
N3	N4	1.333981
N3	C16	1.333694
N4	C18	1.309125
N5	C18	1.346280
N5	C16	1.311678
C6	C7	1.538291
C6	C8	1.532607
C6	C9	1.510067
C6	H19	1.093596
C7	C10	1.522248
C7	H21	1.093644
C7	H20	1.093371
C8	H22	1.090040
C8	H23	1.088079
C9	C11	1.395402
C9	C12	1.394254
C10	C13	1.521539
C10	H25	1.093612
C10	H24	1.093190
C11	C14	1.386504
C12	C15	1.384972
C12	H26	1.081701
C13	H29	1.092027
C13	H27	1.091656
C13	H28	1.090886
C14	C17	1.383487
C14	H30	1.081099
C15	C17	1.383221
C15	H31	1.081093
C16	H32	1.079106
C18	H33	1.079136

Solvation input


CPCM Dielectric	-0.02052733Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.16531900	Eh
Nuclear Repulsion	1520.61555626	Eh
Electronic Energy	-3109.78087526	Eh
One Electron Energy	-5197.64593179	Eh
Two Electron Energy	2087.86505653	Eh
Potential Energy	-3174.04579666	Eh
Kinetic Energy	1584.88047766	Eh
Virial Ratio	2.00270357
Dispersion correction	-0.016483043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.30813	26.17207	0.86394
y	-4.68567	5.23679	0.55112
z	-12.01067	11.41339	-0.59728
μ [Debye]			3.01486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.165319	Eh
CPCM Dielectric	-0.02052733	Eh
Nuclear Repulsion	1520.61555626	Eh
Dispersion correction	-0.016483043	Eh

Report data

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