penconazole_CONF13_water

Title:	penconazole_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465721
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_CONF13_water
Cl	0.194755	-0.111778	2.587809
Cl	-4.401237	-0.112398	-0.130153
N	1.873679	1.558683	-1.007010
N	1.488133	2.292683	-2.064761
N	1.384813	3.463608	-0.234504
C	1.601564	-0.753582	-0.140013
C	1.984423	-2.203086	-0.459909
C	2.264256	0.161869	-1.167381
C	0.103395	-0.567890	-0.101152
C	1.491115	-3.201814	0.577339
C	-0.611831	-0.285950	1.059878
C	-0.638553	-0.708467	-1.273652
C	1.917744	-4.623033	0.246470
C	-1.992739	-0.141298	1.066259
C	-2.014195	-0.573089	-1.303075
C	1.812418	2.254493	0.104360
C	-2.681363	-0.286969	-0.123001
C	1.195339	3.454954	-1.574550
H	2.025132	-0.517356	0.838037
H	1.596885	-2.471205	-1.447874
H	3.074758	-2.262530	-0.528690
H	1.994466	-0.108225	-2.185809
H	3.347937	0.094900	-1.081328
H	1.874424	-2.921790	1.562411
H	0.400914	-3.157957	0.647338
H	-0.125696	-0.938597	-2.199477
H	1.555406	-5.330529	0.992888
H	3.004669	-4.713377	0.207344
H	1.525997	-4.938074	-0.722291
H	-2.516017	0.077276	1.986781
H	-2.554167	-0.690720	-2.232155
H	2.074538	1.925028	1.096715
H	0.846389	4.302472	-2.139373
H	1.226566	4.236927	0.402586

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	1.736517
Cl2	C17	1.728726
N3	C16	1.312649
N3	C8	1.459232
N3	N4	1.343964
N4	C18	1.294955
N5	C18	1.353403
N5	H34	1.014371
N5	C16	1.326512
C6	H19	1.091693
C6	C8	1.527317
C6	C7	1.532963
C6	C9	1.510133
C7	C10	1.522069
C7	H21	1.094118
C7	H20	1.094600
C8	H23	1.089153
C8	H22	1.087627
C9	C11	1.392490
C9	C12	1.394634
C10	H24	1.093483
C10	C13	1.520312
C10	H25	1.093326
C11	C14	1.388478
C12	H26	1.083113
C12	C15	1.382600
C13	H28	1.091375
C13	H27	1.090403
C13	H29	1.091428
C14	H30	1.081182
C14	C17	1.381942
C15	C17	1.385479
C15	H31	1.081016
C16	H32	1.077971
C18	H33	1.076605

Solvation input


CPCM Dielectric	-0.11312128Eh
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	-1589.61062218	Eh
Nuclear Repulsion	1586.78292789	Eh
Electronic Energy	-3176.39355007	Eh
One Electron Energy	-5310.52590051	Eh
Two Electron Energy	2134.13235044	Eh
Potential Energy	-3174.83432814	Eh
Kinetic Energy	1585.22370596	Eh
Virial Ratio	2.00276738

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	24.25686	-20.43607	3.82078
y	-15.44167	19.97506	4.53339
z	-7.77455	7.15494	-0.61962
μ [Debye]			15.15175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.61062218	Eh
Dispersion correction	-0.01797571	Eh
Final Single Point Energy	-1589.62859789	Eh
CPCM Dielectric	-0.11312128	Eh
Nuclear Repulsion	1586.78292789	Eh

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