tetraconazole_CONF43_octanol

Title:	tetraconazole_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433222
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF43_octanol
Cl	-0.952534	0.793928	-2.879758
Cl	-3.072542	3.462600	1.234821
F	4.077923	-1.165350	-0.175107
F	2.845139	-0.071077	-1.566450
F	3.991556	0.975225	1.578512
F	2.764788	2.071803	0.139935
O	2.035712	-0.538159	0.469103
N	-1.678940	-2.809706	0.033937
N	-1.177953	-3.488570	1.069466
N	-3.329565	-2.991106	1.430750
C	0.084230	-1.252364	-0.816463
C	-0.861708	-2.432116	-1.093076
C	1.239289	-1.669039	0.090331
C	-0.680405	-0.057348	-0.308736
C	-1.196415	0.912044	-1.165835
C	-0.953244	0.100183	1.048657
C	3.111447	-0.211928	-0.241991
C	-1.928046	1.997886	-0.708324
C	-1.686902	1.165965	1.538349
C	-2.959496	-2.513889	0.266174
C	-2.164456	2.113720	0.649276
C	3.699370	1.103904	0.265636
C	-2.202389	-3.572841	1.881136
H	0.507212	-1.015813	-1.793110
H	-1.535154	-2.166583	-1.906664
H	-0.294465	-3.304609	-1.418438
H	0.897033	-2.101529	1.028084
H	1.836606	-2.434849	-0.409295
H	-0.585178	-0.625619	1.762093
H	-2.304520	2.736784	-1.401943
H	-1.876577	1.251846	2.599158
H	-3.572610	-1.967926	-0.433893
H	4.598102	1.390988	-0.282632
H	-2.133269	-4.080548	2.830840

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	C15	1.735212
Cl2	C21	1.728282
F3	C17	1.359251
F4	C17	1.358290
F5	C22	1.351138
F6	C22	1.351323
O7	C17	1.330146
O7	C13	1.434102
N8	C12	1.442429
N8	N9	1.335726
N8	C20	1.334641
N9	C23	1.309725
N10	C23	1.346027
N10	C20	1.311840
C11	C12	1.537247
C11	H24	1.090280
C11	C13	1.526452
C11	C14	1.506823
C12	H26	1.090353
C12	H25	1.089019
C13	H27	1.087919
C13	H28	1.092190
C14	C16	1.393475
C14	C15	1.393056
C15	C18	1.386958
C16	C19	1.383454
C16	H29	1.082244
C17	C22	1.527990
C18	C21	1.382890
C18	H30	1.081115
C19	C21	1.384467
C19	H31	1.081049
C20	H32	1.078925
C22	H33	1.091208
C23	H34	1.079112

Solvation input


CPCM Dielectric	-0.02701837Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44120683	Eh
Nuclear Repulsion	2390.60208328	Eh
Electronic Energy	-4452.04329010	Eh
One Electron Energy	-7593.42239959	Eh
Two Electron Energy	3141.37910949	Eh
Potential Energy	-4117.29583492	Eh
Kinetic Energy	2055.85462809	Eh
Virial Ratio	2.00271740
Dispersion correction	-0.019841516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.25572	11.80205	0.54633
y	-18.81804	18.21089	-0.60715
z	2.77076	-4.13575	-1.36499
μ [Debye]			4.04323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44120683	Eh
Final Single Point Energy	-2061.46104834
CPCM Dielectric	-0.02701837	Eh
Nuclear Repulsion	2390.60208328	Eh
Dispersion correction	-0.019841516	Eh

Report data

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