penconazole_CONF12_gas

Title:	penconazole_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207548
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_CONF12_gas
Cl	-0.309048	-0.396827	2.228672
Cl	3.975492	1.767668	-0.103423
N	-1.109208	-2.199767	-0.816245
N	-1.625815	-3.000202	0.120121
N	0.517788	-3.531373	-0.266429
C	-1.827048	0.137451	-0.445994
C	-2.778194	1.213772	-0.979638
C	-1.878027	-1.104881	-1.348167
C	-0.390031	0.581566	-0.309158
C	-3.129387	2.321019	0.012444
C	0.377376	0.352981	0.830784
C	0.259612	1.180924	-1.386595
C	-1.988282	3.249591	0.406085
C	1.715161	0.716096	0.904940
C	1.590606	1.552083	-1.344809
C	0.174847	-2.523634	-1.026746
C	2.313632	1.315906	-0.186775
C	-0.617814	-3.782919	0.417232
H	-2.202545	-0.173216	0.531388
H	-2.388746	1.655581	-1.902287
H	-3.710405	0.716995	-1.265978
H	-1.501178	-0.872743	-2.346363
H	-2.906127	-1.449875	-1.455785
H	-3.932017	2.916823	-0.429632
H	-3.557053	1.867511	0.911435
H	-0.294525	1.370199	-2.297887
H	-1.226445	2.745137	0.998380
H	-2.363816	4.080760	1.003458
H	-1.493822	3.671818	-0.470305
H	2.280617	0.523960	1.805432
H	2.059370	2.019028	-2.199402
H	0.805865	-2.006938	-1.733983
H	-0.705815	-4.569331	1.150223

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	1.728433
Cl2	C17	1.724185
N3	C8	1.439722
N3	C16	1.340894
N3	N4	1.335799
N4	C18	1.310338
N5	C18	1.349170
N5	C16	1.308139
C6	C8	1.536198
C6	C7	1.532293
C6	C9	1.510291
C6	H19	1.092148
C7	C10	1.527599
C7	H20	1.094599
C7	H21	1.094438
C8	H22	1.091924
C8	H23	1.089767
C9	C12	1.393606
C9	C11	1.393066
C10	C13	1.522931
C10	H25	1.093962
C10	H24	1.092991
C11	C14	1.388172
C12	C15	1.382407
C12	H26	1.083211
C13	H29	1.091250
C13	H28	1.090285
C13	H27	1.088891
C14	C17	1.381948
C14	H30	1.080529
C15	C17	1.385492
C15	H31	1.080790
C16	H32	1.079510
C18	H33	1.078640

Total SCF energy

	Value	Units
Total Energy	-1589.13946540	Eh
Nuclear Repulsion	1600.97166019	Eh
Electronic Energy	-3190.11112559	Eh
One Electron Energy	-5358.79326032	Eh
Two Electron Energy	2168.68213472	Eh
Potential Energy	-3174.03190777	Eh
Kinetic Energy	1584.89244237	Eh
Virial Ratio	2.00267969
Dispersion correction	-0.019220618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.90070	24.07788	-0.82282
y	9.77603	-8.58317	1.19286
z	-10.10609	9.12311	-0.98298
μ [Debye]			4.45083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.1394654	Eh
Final Single Point Energy	-1589.15868602
Nuclear Repulsion	1600.97166019	Eh
Dispersion correction	-0.019220618	Eh

Report data

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