penconazole_CONF7_octanol

Title:	penconazole_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435285
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF7_octanol
Cl	-0.333490	-0.347879	2.180451
Cl	4.104730	1.649054	-0.020138
N	-1.158159	-2.155830	-0.812011
N	-1.766955	-2.916700	0.099172
N	0.370349	-3.538806	-0.133038
C	-1.741511	0.233351	-0.552571
C	-2.589714	1.343462	-1.182155
C	-1.830584	-1.029989	-1.417444
C	-0.294119	0.619172	-0.367148
C	-2.561527	2.671241	-0.432752
C	0.424889	0.382065	0.801345
C	0.413524	1.183282	-1.428820
C	-3.032682	2.581605	1.011079
C	1.771942	0.696885	0.923757
C	1.755674	1.504763	-1.344330
C	0.116857	-2.531378	-0.934490
C	2.425421	1.257573	-0.157059
C	-0.815452	-3.732482	0.475292
H	-2.177422	-0.013335	0.416616
H	-2.283340	1.508718	-2.219377
H	-3.621223	0.982115	-1.231614
H	-1.388726	-0.859370	-2.399949
H	-2.872700	-1.309425	-1.569217
H	-1.555158	3.097359	-0.463234
H	-3.198945	3.374827	-0.974029
H	-0.098679	1.378098	-2.362702
H	-3.071719	3.570942	1.468973
H	-2.369736	1.972517	1.627875
H	-4.033384	2.149537	1.078497
H	2.298354	0.499975	1.847135
H	2.266166	1.939803	-2.192108
H	0.805808	-2.057294	-1.616061
H	-0.984161	-4.500408	1.214098

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	1.734904
Cl2	C17	1.729764
N3	C16	1.334805
N3	N4	1.334095
N3	C8	1.444376
N4	C18	1.308558
N5	C16	1.312057
N5	C18	1.346737
C6	C7	1.532374
C6	H19	1.090961
C6	C8	1.533612
C6	C9	1.509365
C7	H20	1.094077
C7	H21	1.094088
C7	C10	1.524925
C8	H22	1.090718
C8	H23	1.089553
C9	C12	1.395036
C9	C11	1.392325
C10	C13	1.521404
C10	H24	1.093291
C10	H25	1.092848
C11	C14	1.388758
C12	C15	1.382699
C12	H26	1.082793
C13	H27	1.090861
C13	H28	1.091294
C13	H29	1.092077
C14	C17	1.381872
C14	H30	1.080976
C15	C17	1.385380
C15	H31	1.081013
C16	H32	1.078864
C18	H33	1.078892

Solvation input


CPCM Dielectric	-0.02197498Eh
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	-1589.16628162	Eh
Nuclear Repulsion	1597.39753326	Eh
Electronic Energy	-3186.56381489	Eh
One Electron Energy	-5351.73618333	Eh
Two Electron Energy	2165.17236844	Eh
Potential Energy	-3174.05658514	Eh
Kinetic Energy	1584.89030352	Eh
Virial Ratio	2.00269796
Dispersion correction	-0.018901194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.13955	25.18991	-0.94964
y	9.23277	-7.64569	1.58707
z	-9.90337	8.16726	-1.73611
μ [Debye]			6.44770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16628162	Eh
Final Single Point Energy	-1589.18518282
CPCM Dielectric	-0.02197498	Eh
Nuclear Repulsion	1597.39753326	Eh
Dispersion correction	-0.018901194	Eh

Report data

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