penconazole_CONF4_water

Title:	penconazole_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465728
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF4_water
Cl	0.470283	0.587003	2.042652
Cl	-4.442119	-0.184201	0.087521
N	1.837477	1.466650	-0.982448
N	2.737260	2.030591	-0.157597
N	0.987051	3.304140	-0.381595
C	1.523580	-0.924927	-0.473270
C	1.941400	-2.319340	-0.949581
C	2.027640	0.114222	-1.480419
C	0.034554	-0.765291	-0.282661
C	1.476903	-3.457352	-0.047548
C	-0.532185	-0.091550	0.796508
C	-0.848606	-1.239500	-1.252841
C	1.931294	-3.325690	1.398727
C	-1.902218	0.092587	0.926724
C	-2.217432	-1.071450	-1.158183
C	0.770216	2.220057	-1.114683
C	-2.733871	-0.404776	-0.058633
C	2.203150	3.154158	0.196907
H	2.033156	-0.734344	0.472690
H	1.586999	-2.492051	-1.969177
H	3.033431	-2.328534	-1.004587
H	1.500182	0.035824	-2.429570
H	3.091869	-0.010657	-1.668546
H	0.388288	-3.543681	-0.083634
H	1.864273	-4.390188	-0.462657
H	-0.454555	-1.756072	-2.118663
H	1.473017	-2.471379	1.899941
H	3.014282	-3.204941	1.466124
H	1.663865	-4.213627	1.972521
H	-2.307259	0.618134	1.780303
H	-2.867589	-1.454682	-1.932108
H	-0.099294	2.013660	-1.717681
H	2.650345	3.882928	0.851530
H	0.353861	4.089066	-0.279284

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.737311
Cl2	C17	1.728620
N3	N4	1.344626
N3	C8	1.453684
N3	C16	1.313071
N4	C18	1.293580
N5	C16	1.326526
N5	H34	1.013660
N5	C18	1.355011
C6	H19	1.091252
C6	C7	1.531611
C6	C8	1.532402
C6	C9	1.509640
C7	C10	1.524629
C7	H21	1.093454
C7	H20	1.093163
C8	H23	1.087920
C8	H22	1.088690
C9	C12	1.395025
C9	C11	1.392740
C10	H25	1.092041
C10	C13	1.521682
C10	H24	1.092629
C11	C14	1.388471
C12	H26	1.082484
C12	C15	1.382348
C13	H28	1.091781
C13	H29	1.090500
C13	H27	1.091366
C14	H30	1.081136
C14	C17	1.382008
C15	H31	1.080986
C15	C17	1.385703
C16	H32	1.078079
C18	H33	1.076857

Solvation input


CPCM Dielectric	-0.11179059Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1589.61161054	Eh
Nuclear Repulsion	1623.31246675	Eh
Electronic Energy	-3212.92407729	Eh
One Electron Energy	-5383.25227107	Eh
Two Electron Energy	2170.32819378	Eh
Potential Energy	-3174.85135810	Eh
Kinetic Energy	1585.23974756	Eh
Virial Ratio	2.00275786

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	21.31443	-19.39395	1.92048
y	-15.35343	19.38488	4.03145
z	-8.06677	5.59607	-2.47070
μ [Debye]			12.97194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.61161054	Eh
Dispersion correction	-0.01954321	Eh
Final Single Point Energy	-1589.63115375	Eh
CPCM Dielectric	-0.11179059	Eh
Nuclear Repulsion	1623.31246675	Eh

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