penconazole_CONF8_octanol

Title:	penconazole_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435284
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_CONF8_octanol
Cl	-0.361260	-0.124884	2.404893
Cl	3.965709	1.546817	-0.238783
N	-1.131272	-2.179880	-0.725471
N	-0.006165	-2.404324	-1.406072
N	-0.100262	-3.721529	0.401012
C	-1.906677	0.144151	-0.302722
C	-2.835752	1.213508	-0.887587
C	-2.060409	-1.146219	-1.122686
C	-0.450595	0.536122	-0.241427
C	-3.125565	2.403738	0.022179
C	0.329601	0.413287	0.904811
C	0.199843	0.980139	-1.390932
C	-1.949636	3.329752	0.300165
C	1.682845	0.722026	0.921944
C	1.544907	1.298135	-1.411280
C	-1.171847	-2.966530	0.351919
C	2.278556	1.163135	-0.244281
C	0.579202	-3.334459	-0.695879
H	-2.260846	-0.071853	0.707242
H	-2.452160	1.566145	-1.849611
H	-3.789478	0.727003	-1.113506
H	-1.894619	-0.959477	-2.183190
H	-3.074713	-1.529344	-1.013000
H	-3.924411	2.985677	-0.444815
H	-3.537306	2.040380	0.968709
H	-0.360811	1.081286	-2.311946
H	-1.476631	3.665845	-0.624794
H	-1.179252	2.858407	0.909838
H	-2.283065	4.218875	0.837655
H	2.257131	0.617686	1.832006
H	2.011118	1.640400	-2.324830
H	-1.990215	-2.961574	1.054928
H	1.529840	-3.756338	-0.984322

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	1.736998
Cl2	C17	1.730239
N3	C16	1.334629
N3	N4	1.333963
N3	C8	1.445521
N4	C18	1.308503
N5	C16	1.311765
N5	C18	1.347095
C6	C7	1.532570
C6	H19	1.091843
C6	C8	1.536564
C6	C9	1.509163
C7	H20	1.094068
C7	H21	1.094221
C7	C10	1.525881
C8	H22	1.089508
C8	H23	1.089784
C9	C11	1.391997
C9	C12	1.393407
C10	C13	1.522362
C10	H24	1.093111
C10	H25	1.094294
C11	C14	1.388122
C12	C15	1.382293
C12	H26	1.082973
C13	H29	1.091151
C13	H28	1.089660
C13	H27	1.091898
C14	H30	1.081159
C14	C17	1.381857
C15	H31	1.081236
C15	C17	1.385046
C16	H32	1.078876
C18	H33	1.079302

Solvation input


CPCM Dielectric	-0.02216153Eh
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	-1589.16290145	Eh
Nuclear Repulsion	1602.16293670	Eh
Electronic Energy	-3191.32583815	Eh
One Electron Energy	-5361.56047908	Eh
Two Electron Energy	2170.23464093	Eh
Potential Energy	-3174.05547172	Eh
Kinetic Energy	1584.89257027	Eh
Virial Ratio	2.00269440
Dispersion correction	-0.019169461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.09021	23.96624	-2.12397
y	9.28182	-8.16025	1.12157
z	-9.06718	8.28884	-0.77834
μ [Debye]			6.41771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16290145	Eh
Final Single Point Energy	-1589.18207091
CPCM Dielectric	-0.02216153	Eh
Nuclear Repulsion	1602.1629367	Eh
Dispersion correction	-0.019169461	Eh

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