penconazole_CONF52_water

Title:	penconazole_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466730
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_CONF52_water
Cl	-0.606303	0.517914	-3.005999
Cl	-3.920197	-1.846318	0.454186
N	2.373780	-0.656327	0.162416
N	1.664083	-1.788127	0.210537
N	2.836122	-1.685272	2.039173
C	1.095233	1.352746	-0.568317
C	1.506051	2.325337	0.536433
C	2.210946	0.345544	-0.883619
C	-0.200754	0.618162	-0.316940
C	0.515392	3.462406	0.749862
C	-1.011148	0.163529	-1.356814
C	-0.596087	0.276924	0.975593
C	0.988298	4.431983	1.821876
C	-2.154738	-0.588983	-1.136523
C	-1.730542	-0.473527	1.231677
C	3.067160	-0.618310	1.288731
C	-2.502027	-0.902467	0.165353
C	1.959436	-2.392317	1.344879
H	0.997690	1.939314	-1.485486
H	1.676183	1.808252	1.485817
H	2.473742	2.747978	0.251799
H	3.170193	0.850799	-0.978781
H	2.025216	-0.188056	-1.814715
H	0.371912	3.995300	-0.194404
H	-0.463833	3.064770	1.027527
H	0.001720	0.597655	1.818948
H	1.098889	3.931973	2.785806
H	0.282773	5.252309	1.956372
H	1.955474	4.867813	1.565425
H	-2.759487	-0.924564	-1.967649
H	-2.000641	-0.719268	2.249228
H	3.741558	0.190234	1.521357
H	1.526248	-3.338004	1.627629
H	1.030551	-2.057836	-0.538445

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	1.734733
Cl2	C17	1.727856
N3	C8	1.457549
N3	C16	1.323180
N3	N4	1.336771
N4	H34	1.017389
N4	C18	1.318716
N5	C18	1.323078
N5	C16	1.324745
C6	C8	1.535802
C6	C7	1.528129
C6	H19	1.093058
C6	C9	1.510757
C7	H20	1.094373
C7	H21	1.093649
C7	C10	1.523116
C8	H22	1.088344
C8	H23	1.089112
C9	C11	1.394549
C9	C12	1.394049
C10	H25	1.092746
C10	H24	1.093710
C10	C13	1.520833
C11	C14	1.386579
C12	C15	1.384104
C12	H26	1.082354
C13	H28	1.090316
C13	H27	1.091513
C13	H29	1.091396
C14	C17	1.383388
C14	H30	1.081252
C15	H31	1.081088
C15	C17	1.384278
C16	H32	1.078272
C18	H33	1.077925

Solvation input


CPCM Dielectric	-0.11798504Eh
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	-1589.59950984	Eh
Nuclear Repulsion	1600.61110489	Eh
Electronic Energy	-3190.21061474	Eh
One Electron Energy	-5336.07584569	Eh
Two Electron Energy	2145.86523096	Eh
Potential Energy	-3174.81602917	Eh
Kinetic Energy	1585.21651932	Eh
Virial Ratio	2.00276492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.78854	-16.84585	3.94269
y	21.83970	-23.17223	-1.33252
z	12.21771	-12.21826	-0.00055
μ [Debye]			10.57841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.59950984	Eh
Dispersion correction	-0.01915533	Eh
Final Single Point Energy	-1589.61866517	Eh
CPCM Dielectric	-0.11798504	Eh
Nuclear Repulsion	1600.61110489	Eh

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