penconazole_CONF4_octanol

Title:	penconazole_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207495
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_CONF4_octanol
Cl	-0.425623	1.022004	2.792824
Cl	4.140316	1.331189	0.033626
N	-1.225886	-2.295036	-0.397238
N	-1.713519	-2.617648	-1.596731
N	0.300071	-3.548377	-1.298502
C	-1.766559	0.084437	0.161893
C	-2.538456	0.496251	-1.093578
C	-1.925182	-1.407147	0.500979
C	-0.302641	0.447868	0.134555
C	-2.477787	1.989463	-1.405756
C	0.394166	0.853521	1.271749
C	0.443185	0.319892	-1.036422
C	-2.930862	2.887807	-0.263996
C	1.753178	1.130785	1.257350
C	1.800871	0.583702	-1.087001
C	-0.023393	-2.851893	-0.235498
C	2.445768	0.990941	0.068178
C	-0.767729	-3.370625	-2.099754
H	-2.236090	0.595190	1.004949
H	-2.206337	-0.070018	-1.965910
H	-3.582550	0.207018	-0.938459
H	-2.980372	-1.679508	0.499173
H	-1.543958	-1.600006	1.503552
H	-1.465547	2.271383	-1.708488
H	-3.108870	2.174397	-2.278692
H	-0.046593	0.004663	-1.948782
H	-3.934048	2.625481	0.080027
H	-2.956184	3.932378	-0.577744
H	-2.263326	2.833727	0.598231
H	2.258329	1.447667	2.159362
H	2.342929	0.470749	-2.015709
H	0.566495	-2.728512	0.659807
H	-0.852831	-3.811752	-3.081041

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	1.736119
Cl2	C17	1.728715
N3	C8	1.443660
N3	C16	1.335005
N3	N4	1.334409
N4	C18	1.309399
N5	C18	1.346773
N5	C16	1.311372
C6	C8	1.537844
C6	C7	1.530236
C6	C9	1.508604
C6	H19	1.091820
C7	C10	1.526702
C7	H21	1.094463
C7	H20	1.091754
C8	H23	1.089807
C8	H22	1.089775
C9	C12	1.394210
C9	C11	1.394025
C10	C13	1.521813
C10	H24	1.093506
C10	H25	1.092924
C11	C14	1.387082
C12	C15	1.384003
C12	H26	1.082429
C13	H27	1.092497
C13	H29	1.091771
C13	H28	1.090966
C14	C17	1.383245
C14	H30	1.081304
C15	C17	1.384259
C15	H31	1.081242
C16	H32	1.079241
C18	H33	1.079240

Solvation input


CPCM Dielectric	-0.01863172Eh
Parameters:
Epsilon	9.8629
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	-1589.16561384	Eh
Nuclear Repulsion	1582.97322999	Eh
Electronic Energy	-3172.13884383	Eh
One Electron Energy	-5322.59007659	Eh
Two Electron Energy	2150.45123277	Eh
Potential Energy	-3174.05186269	Eh
Kinetic Energy	1584.88624885	Eh
Virial Ratio	2.00270011
Dispersion correction	-0.018711340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.71824	24.71817	-1.00007
y	3.15463	-2.45503	0.69960
z	-11.32815	11.87046	0.54231
μ [Debye]			3.39468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16561384	Eh
Final Single Point Energy	-1589.18432518
CPCM Dielectric	-0.01863172	Eh
Nuclear Repulsion	1582.97322999	Eh
Dispersion correction	-0.018711340	Eh

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