penconazole_CONF50_water

Title:	penconazole_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207462
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF50_water
Cl	-0.060270	0.413277	2.823438
Cl	4.118766	1.605435	-0.281598
N	-1.341452	-2.197948	-0.872437
N	-1.287638	-3.026899	0.171653
N	0.136502	-3.691674	-1.430473
C	-1.676089	-0.023003	0.237509
C	-2.598889	1.203406	0.313091
C	-2.140152	-0.993453	-0.847482
C	-0.224974	0.369183	0.106192
C	-2.619044	2.107345	-0.913119
C	0.582621	0.590000	1.221625
C	0.373385	0.566967	-1.137377
C	-3.558964	3.288884	-0.722312
C	1.913142	0.967730	1.120127
C	1.697716	0.946257	-1.277118
C	-0.483448	-2.599622	-1.808293
C	2.460173	1.139254	-0.138619
C	-0.394960	-3.902425	-0.213252
H	-1.796985	-0.555786	1.182329
H	-3.613870	0.847160	0.515965
H	-2.308911	1.793139	1.187524
H	-2.104010	-0.568372	-1.848886
H	-3.179332	-1.263108	-0.659595
H	-1.613295	2.479453	-1.123668
H	-2.930672	1.545254	-1.797791
H	-0.206177	0.434197	-2.041401
H	-3.564696	3.937766	-1.598785
H	-3.262794	3.896828	0.134915
H	-4.584913	2.957611	-0.551581
H	2.508036	1.124490	2.008981
H	2.121491	1.088212	-2.261417
H	-0.355979	-2.083405	-2.746631
H	-0.116797	-4.735373	0.413683

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	1.735035
Cl2	C17	1.728785
N3	C8	1.445459
N3	N4	1.334234
N3	C16	1.331668
N4	C18	1.308270
N5	C18	1.344803
N5	C16	1.311359
C6	C7	1.536669
C6	C8	1.527852
C6	C9	1.508903
C6	H19	1.091402
C7	C10	1.523517
C7	H20	1.094649
C7	H21	1.093849
C8	H23	1.089913
C8	H22	1.088490
C9	C11	1.394690
C9	C12	1.394136
C10	C13	1.521805
C10	H25	1.093482
C10	H24	1.092852
C11	C14	1.386819
C12	C15	1.384645
C12	H26	1.082026
C13	H28	1.091857
C13	H29	1.091541
C13	H27	1.090544
C14	C17	1.383150
C14	H30	1.080988
C15	C17	1.383752
C15	H31	1.081009
C16	H32	1.078521
C18	H33	1.078992

Solvation input


CPCM Dielectric	-0.02594726Eh
Parameters:
Epsilon	78.3550
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	-1589.15652056	Eh
Nuclear Repulsion	1560.42938790	Eh
Electronic Energy	-3149.58590846	Eh
One Electron Energy	-5277.64639751	Eh
Two Electron Energy	2128.06048905	Eh
Potential Energy	-3174.06988179	Eh
Kinetic Energy	1584.91336124	Eh
Virial Ratio	2.00267722
Dispersion correction	-0.017191031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.07055	27.56021	-1.51034
y	7.40036	-5.98302	1.41735
z	-12.13215	10.91786	-1.21428
μ [Debye]			6.10269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15652056	Eh
Final Single Point Energy	-1589.17371159
CPCM Dielectric	-0.02594726	Eh
Nuclear Repulsion	1560.4293879	Eh
Dispersion correction	-0.017191031	Eh

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