penconazole_CONF20_octanol

Title:	penconazole_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435302
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_CONF20_octanol
Cl	0.341229	0.761640	2.943050
Cl	4.475692	0.967996	-0.436675
N	-1.427988	-1.872179	-0.243147
N	-0.214150	-2.425094	-0.245834
N	-1.386436	-3.114628	-2.023108
C	-1.481621	0.521863	0.463877
C	-2.323488	1.097799	-0.678261
C	-1.827443	-0.941811	0.787490
C	0.005546	0.665710	0.243903
C	-3.795986	1.272348	-0.322626
C	0.908016	0.760802	1.302098
C	0.552470	0.660822	-1.036674
C	-4.597555	1.863724	-1.472141
C	2.277591	0.856753	1.111588
C	1.914812	0.750452	-1.265284
C	-2.115783	-2.291418	-1.309128
C	2.769253	0.849213	-0.181633
C	-0.232964	-3.160157	-1.327719
H	-1.748342	1.080245	1.365944
H	-1.914929	2.075831	-0.948280
H	-2.239841	0.483034	-1.580091
H	-2.899626	-1.051347	0.944969
H	-1.341719	-1.255172	1.709582
H	-4.242975	0.316102	-0.036634
H	-3.880162	1.920211	0.554957
H	-0.099419	0.582244	-1.896168
H	-4.202754	2.834967	-1.776855
H	-5.642600	2.007115	-1.194078
H	-4.578841	1.211721	-2.347876
H	2.945293	0.936070	1.958174
H	2.298386	0.740811	-2.276133
H	-3.130931	-1.988137	-1.514930
H	0.614836	-3.758046	-1.624624

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	1.736079
Cl2	C17	1.729477
N3	N4	1.333838
N3	C16	1.336091
N3	C8	1.444770
N4	C18	1.308108
N5	C18	1.347641
N5	C16	1.311255
C6	C7	1.531314
C6	C8	1.538395
C6	H19	1.093917
C6	C9	1.510214
C7	C10	1.524859
C7	H20	1.093790
C7	H21	1.094637
C8	H22	1.089208
C8	H23	1.088291
C9	C12	1.392490
C9	C11	1.394013
C10	H25	1.094058
C10	C13	1.521060
C10	H24	1.093616
C11	C14	1.386087
C12	H26	1.081602
C12	C15	1.384295
C13	H28	1.090871
C13	H29	1.091957
C13	H27	1.091802
C14	H30	1.081122
C14	C17	1.383549
C15	H31	1.081220
C15	C17	1.383518
C16	H32	1.079286
C18	H33	1.079068

Solvation input


CPCM Dielectric	-0.02065367Eh
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	-1589.16480188	Eh
Nuclear Repulsion	1560.70294691	Eh
Electronic Energy	-3149.86774879	Eh
One Electron Energy	-5278.35226767	Eh
Two Electron Energy	2128.48451888	Eh
Potential Energy	-3174.04838959	Eh
Kinetic Energy	1584.88358771	Eh
Virial Ratio	2.00270128
Dispersion correction	-0.017483721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.79113	33.04400	-1.74713
y	3.45047	-2.38309	1.06737
z	-11.53195	11.76410	0.23215
μ [Debye]			5.23737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16480188	Eh
Final Single Point Energy	-1589.1822856
CPCM Dielectric	-0.02065367	Eh
Nuclear Repulsion	1560.70294691	Eh
Dispersion correction	-0.017483721	Eh

Report data

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