penconazole_CONF78_octanol

Title:	penconazole_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466748
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_CONF78_octanol
Cl	0.816806	-1.077532	1.928995
Cl	5.211104	1.171302	-0.120360
N	-2.370555	-1.421425	-0.673761
N	-2.715088	-1.749389	0.580306
N	-4.275701	-2.318259	-0.821211
C	-0.792933	0.465078	-0.191204
C	-1.527544	1.676620	-0.776672
C	-1.062366	-0.839426	-0.953864
C	0.710828	0.651094	-0.170025
C	-3.031185	1.754743	-0.514233
C	1.519778	-0.011880	0.754224
C	1.362189	1.466728	-1.091824
C	-3.409215	1.847005	0.956413
C	2.897508	0.136014	0.783241
C	2.737004	1.635736	-1.092703
C	-3.301810	-1.763466	-1.532024
C	3.494679	0.968509	-0.146987
C	-3.883882	-2.294732	0.475232
H	-1.117206	0.328639	0.843268
H	-1.072288	2.579466	-0.359771
H	-1.358510	1.719920	-1.856341
H	-0.331897	-1.606722	-0.700646
H	-1.009244	-0.677229	-2.029691
H	-3.396019	2.648780	-1.026557
H	-3.561402	0.923972	-0.984858
H	0.787114	1.996660	-1.838473
H	-2.921445	2.698540	1.435366
H	-3.135339	0.953398	1.519197
H	-4.485828	1.980161	1.071856
H	3.490086	-0.387564	1.520863
H	3.203405	2.281342	-1.823954
H	-3.280613	-1.618529	-2.599778
H	-4.472662	-2.680520	1.290777
H	-5.144827	-2.688462	-1.190358

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	1.734898
Cl2	C17	1.728568
N3	N4	1.341248
N3	C16	1.311809
N3	C8	1.458951
N4	C18	1.294032
N5	C16	1.327220
N5	H34	1.014248
N5	C18	1.354563
C6	H19	1.092658
C6	C9	1.515370
C6	C8	1.534919
C6	C7	1.533056
C7	H21	1.093678
C7	C10	1.528370
C7	H20	1.093707
C8	H23	1.089281
C8	H22	1.089242
C9	C12	1.392567
C9	C11	1.395769
C10	H25	1.092153
C10	C13	1.521256
C10	H24	1.093107
C11	C14	1.385949
C12	C15	1.385165
C12	H26	1.081214
C13	H28	1.090994
C13	H29	1.090941
C13	H27	1.091983
C14	H30	1.081374
C14	C17	1.383830
C15	H31	1.081233
C15	C17	1.383345
C16	H32	1.077754
C18	H33	1.077315

Solvation input


CPCM Dielectric	-0.10534010Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1589.61230041	Eh
Nuclear Repulsion	1557.27608188	Eh
Electronic Energy	-3146.88838229	Eh
One Electron Energy	-5252.73746684	Eh
Two Electron Energy	2105.84908455	Eh
Potential Energy	-3174.82114401	Eh
Kinetic Energy	1585.20884360	Eh
Virial Ratio	2.00277784

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-34.36241	27.01310	-7.34931
y	7.62933	-10.66422	-3.03490
z	-8.85316	5.76159	-3.09156
μ [Debye]			21.68448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.61230041	Eh
Dispersion correction	-0.01771606	Eh
Final Single Point Energy	-1589.63001647	Eh
CPCM Dielectric	-0.1053401	Eh
Nuclear Repulsion	1557.27608188	Eh

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