penconazole_CONF57_water

Title:	penconazole_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465731
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_CONF57_water
Cl	-0.213123	-0.607164	2.919107
Cl	-4.349883	0.072048	-0.395066
N	1.982830	1.591025	-0.436071
N	0.926857	2.424465	-0.393212
N	1.995450	2.626569	-2.278637
C	1.582327	-0.722143	0.409062
C	2.286170	-1.519796	-0.691030
C	2.236349	0.646031	0.641504
C	0.092436	-0.571658	0.215660
C	1.789456	-2.955112	-0.841983
C	-0.793973	-0.486648	1.288212
C	-0.458955	-0.442292	-1.057891
C	1.903644	-3.785581	0.427759
C	-2.155852	-0.288508	1.118851
C	-1.813397	-0.244894	-1.264790
C	2.632612	1.701580	-1.572190
C	-2.652850	-0.169618	-0.166777
C	0.950665	3.049617	-1.526531
H	1.761207	-1.249073	1.348820
H	2.211135	-1.016961	-1.659414
H	3.351989	-1.537221	-0.444742
H	3.315707	0.534590	0.734271
H	1.868281	1.112487	1.552068
H	0.753517	-2.961037	-1.192184
H	2.375646	-3.427705	-1.634527
H	0.185058	-0.492937	-1.926113
H	2.925145	-3.782496	0.813436
H	1.627198	-4.823392	0.238822
H	1.250059	-3.419761	1.221460
H	-2.812922	-0.227563	1.975379
H	-2.200913	-0.151052	-2.269473
H	3.521139	1.166127	-1.867356
H	0.251682	3.807446	-1.838773
H	2.261048	2.955745	-3.200456

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	1.735433
Cl2	C17	1.729289
N3	C16	1.313471
N3	C8	1.455491
N3	N4	1.345934
N4	C18	1.294525
N5	C16	1.326894
N5	H34	1.014224
N5	C18	1.355068
C6	C9	1.509909
C6	H19	1.092153
C6	C7	1.530310
C6	C8	1.534169
C7	H21	1.094044
C7	H20	1.093728
C7	C10	1.526317
C8	H22	1.089054
C8	H23	1.087282
C9	C12	1.393808
C9	C11	1.394028
C10	H25	1.093201
C10	C13	1.521500
C10	H24	1.093547
C11	C14	1.386599
C12	H26	1.082186
C12	C15	1.384300
C13	H28	1.090491
C13	H27	1.091889
C13	H29	1.091311
C14	C17	1.383467
C14	H30	1.081247
C15	H31	1.080908
C15	C17	1.384189
C16	H32	1.078570
C18	H33	1.077208

Solvation input


CPCM Dielectric	-0.12065969Eh
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	-1589.60971262	Eh
Nuclear Repulsion	1603.16621914	Eh
Electronic Energy	-3192.77593176	Eh
One Electron Energy	-5343.92022711	Eh
Two Electron Energy	2151.14429535	Eh
Potential Energy	-3174.81971610	Eh
Kinetic Energy	1585.21000347	Eh
Virial Ratio	2.00277547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	27.52610	-22.09854	5.42756
y	-11.52922	14.97463	3.44541
z	-11.11323	6.93378	-4.17945
μ [Debye]			19.49032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.60971262	Eh
Dispersion correction	-0.01900815	Eh
Final Single Point Energy	-1589.62872078	Eh
CPCM Dielectric	-0.12065969	Eh
Nuclear Repulsion	1603.16621914	Eh

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