penconazole_CONF45_octanol

Title:	penconazole_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207492
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_CONF45_octanol
Cl	0.794569	0.336492	-2.463388
Cl	3.893950	3.304469	0.692750
N	-1.444197	-2.835682	0.000870
N	-1.704077	-3.165965	1.265924
N	-3.071344	-4.265329	-0.123368
C	-0.805750	-0.467092	0.191718
C	-2.016076	0.122124	-0.543785
C	-0.425587	-1.862543	-0.324571
C	0.385378	0.464046	0.242233
C	-2.519656	1.444171	0.026871
C	1.142907	0.881687	-0.852097
C	0.770086	0.972466	1.483273
C	-3.028501	1.349085	1.458004
C	2.219105	1.748542	-0.724987
C	1.833961	1.842242	1.646693
C	-2.266775	-3.495041	-0.816680
C	2.554949	2.224075	0.529519
C	-2.684838	-4.024147	1.143698
H	-1.096076	-0.620463	1.234742
H	-1.785203	0.250115	-1.602889
H	-2.832548	-0.605662	-0.500549
H	0.513470	-2.191451	0.121371
H	-0.303080	-1.883233	-1.405163
H	-1.737089	2.205758	-0.038941
H	-3.331982	1.797282	-0.613388
H	0.213944	0.672517	2.362505
H	-2.241573	1.088581	2.167892
H	-3.813185	0.594666	1.550458
H	-3.448207	2.300383	1.787907
H	2.785643	2.044985	-1.596864
H	2.092176	2.209525	2.630230
H	-2.240188	-3.387002	-1.889941
H	-3.136022	-4.498690	2.001510

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	1.736328
Cl2	C17	1.728242
N3	C8	1.445848
N3	C16	1.334083
N3	N4	1.333036
N4	C18	1.308934
N5	C18	1.346481
N5	C16	1.312005
C6	C8	1.535696
C6	C7	1.533959
C6	C9	1.512731
C6	H19	1.093486
C7	C10	1.525467
C7	H21	1.094609
C7	H20	1.091506
C8	H22	1.090354
C8	H23	1.087711
C9	C12	1.395232
C9	C11	1.394931
C10	C13	1.521876
C10	H24	1.093964
C10	H25	1.092928
C11	C14	1.387731
C12	C15	1.383852
C12	H26	1.082734
C13	H28	1.092440
C13	H27	1.091356
C13	H29	1.090852
C14	C17	1.383007
C14	H30	1.081209
C15	C17	1.383365
C15	H31	1.081165
C16	H32	1.079013
C18	H33	1.079166

Solvation input


CPCM Dielectric	-0.01872418Eh
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	-1589.16393291	Eh
Nuclear Repulsion	1534.55578709	Eh
Electronic Energy	-3123.71972000	Eh
One Electron Energy	-5225.63122747	Eh
Two Electron Energy	2101.91150747	Eh
Potential Energy	-3174.04711442	Eh
Kinetic Energy	1584.88318150	Eh
Virial Ratio	2.00270099
Dispersion correction	-0.017100424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.44600	25.77461	0.32861
y	-4.95107	5.73927	0.78820
z	8.16547	-8.38012	-0.21464
μ [Debye]			2.23810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16393291	Eh
Final Single Point Energy	-1589.18103334
CPCM Dielectric	-0.01872418	Eh
Nuclear Repulsion	1534.55578709	Eh
Dispersion correction	-0.017100424	Eh

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