penconazole_CONF23_water

Title:	penconazole_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465725
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_CONF23_water
Cl	-0.175920	-0.251381	3.111443
Cl	-4.378386	0.276487	-0.146156
N	1.927018	1.476748	-0.534955
N	2.687104	1.381137	-1.641310
N	0.974195	2.680043	-1.988063
C	1.531954	-0.713601	0.578776
C	2.188310	-1.629847	-0.453669
C	2.191988	0.673528	0.647377
C	0.039881	-0.547021	0.415022
C	1.685288	-3.066425	-0.388873
C	-0.803194	-0.285587	1.494742
C	-0.548961	-0.544835	-0.849073
C	2.400516	-3.966143	-1.384623
C	-2.157717	-0.033687	1.339821
C	-1.897878	-0.298614	-1.040452
C	0.882995	2.248212	-0.737474
C	-2.691946	-0.041982	0.063426
C	2.091861	2.125451	-2.516789
H	1.732597	-1.152028	1.559830
H	2.065511	-1.246392	-1.469403
H	3.264832	-1.620473	-0.260714
H	3.271718	0.584359	0.745299
H	1.822998	1.238795	1.501089
H	1.825588	-3.451707	0.625173
H	0.609900	-3.098642	-0.581288
H	0.061160	-0.738300	-1.721850
H	3.475251	-3.992997	-1.196553
H	2.254558	-3.615913	-2.408128
H	2.031329	-4.990827	-1.332325
H	-2.781030	0.167293	2.200119
H	-2.314718	-0.305868	-2.037795
H	0.116309	2.501260	-0.023162
H	2.427452	2.298813	-3.525130
H	0.326006	3.306785	-2.451697

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	1.734464
Cl2	C17	1.728996
N3	C8	1.453713
N3	N4	1.345694
N3	C16	1.313832
N4	C18	1.294133
N5	C16	1.326186
N5	H34	1.013859
N5	C18	1.355102
C6	C9	1.510247
C6	H19	1.093134
C6	C8	1.537686
C6	C7	1.528480
C7	C10	1.523478
C7	H21	1.093718
C7	H20	1.092627
C8	H22	1.087822
C8	H23	1.088349
C9	C11	1.394603
C9	C12	1.394516
C10	H24	1.093808
C10	C13	1.520711
C10	H25	1.092941
C11	C14	1.386429
C12	H26	1.082320
C12	C15	1.384495
C13	H27	1.091397
C13	H28	1.091571
C13	H29	1.090418
C14	C17	1.383710
C14	H30	1.081214
C15	H31	1.080972
C15	C17	1.383817
C16	H32	1.077999
C18	H33	1.076767

Solvation input


CPCM Dielectric	-0.11437263Eh
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	-1589.61054699	Eh
Nuclear Repulsion	1595.75861073	Eh
Electronic Energy	-3185.36915772	Eh
One Electron Energy	-5327.87839372	Eh
Two Electron Energy	2142.50923600	Eh
Potential Energy	-3174.83859813	Eh
Kinetic Energy	1585.22805114	Eh
Virial Ratio	2.00276458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	25.25046	-23.00597	2.24449
y	-12.86540	17.00297	4.13757
z	-13.83867	11.09194	-2.74673
μ [Debye]			13.85263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.61054699	Eh
Dispersion correction	-0.01871762	Eh
Final Single Point Energy	-1589.62926461	Eh
CPCM Dielectric	-0.11437263	Eh
Nuclear Repulsion	1595.75861073	Eh

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