tetraconazole_CONF196_octanol

Title:	tetraconazole_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433266
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_CONF196_octanol
Cl	-1.565368	-0.046493	-2.756220
Cl	-4.741272	3.133387	0.124704
F	4.163925	1.447413	0.480880
F	3.343201	-0.020964	1.835353
F	5.252412	-0.564829	-1.055585
F	4.389039	-2.049243	0.296845
O	2.682336	-0.028318	-0.297956
N	-0.874737	-2.062931	0.820959
N	-1.145433	-2.851839	-0.218425
N	-2.800205	-2.943639	1.286605
C	0.286557	-0.179780	-0.242684
C	0.317397	-1.251895	0.852546
C	1.486922	0.753443	-0.144206
C	-0.980320	0.637455	-0.183627
C	-1.867888	0.754345	-1.250747
C	-1.307853	1.323267	0.985309
C	3.699337	0.173757	0.537164
C	-3.025721	1.515256	-1.166899
C	-2.452913	2.090013	1.100993
C	-1.870921	-2.118748	1.706269
C	-3.305675	2.178424	0.013600
C	4.847927	-0.780505	0.214893
C	-2.306623	-3.361473	0.105358
H	0.341841	-0.693992	-1.203164
H	1.180148	-1.903297	0.720973
H	0.385543	-0.812893	1.847845
H	1.458383	1.488267	-0.949703
H	1.482236	1.297330	0.802429
H	-0.651378	1.261632	1.844768
H	-3.695313	1.586641	-2.012645
H	-2.671321	2.607628	2.024486
H	-1.870471	-1.558994	2.628610
H	5.691761	-0.651189	0.894530
H	-2.817654	-4.064471	-0.534249

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	1.731851
Cl2	C21	1.727784
F3	C17	1.356912
F4	C17	1.360163
F5	C22	1.350644
F6	C22	1.351662
O7	C13	1.436595
O7	C17	1.331372
N8	C20	1.333894
N8	N9	1.332656
N8	C12	1.442207
N9	C23	1.308787
N10	C20	1.311538
N10	C23	1.346682
C11	C13	1.523640
C11	H24	1.090868
C11	C12	1.532942
C11	C14	1.508754
C12	H25	1.089025
C12	H26	1.089948
C13	H27	1.090691
C13	H28	1.091766
C14	C15	1.392905
C14	C16	1.394284
C15	C18	1.388018
C16	H29	1.083249
C16	C19	1.382912
C17	C22	1.527656
C18	C21	1.382658
C18	H30	1.081081
C19	H31	1.080956
C19	C21	1.384718
C20	H32	1.078906
C22	H33	1.091185
C23	H34	1.079100

Solvation input


CPCM Dielectric	-0.02991820Eh
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	-2061.44229776	Eh
Nuclear Repulsion	2322.30742817	Eh
Electronic Energy	-4383.74972593	Eh
One Electron Energy	-7456.35174023	Eh
Two Electron Energy	3072.60201430	Eh
Potential Energy	-4117.29983430	Eh
Kinetic Energy	2055.85753654	Eh
Virial Ratio	2.00271651
Dispersion correction	-0.018916719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.48992	9.72239	1.23247
y	-4.39511	5.85586	1.46075
z	7.84287	-6.39178	1.45109
μ [Debye]			6.09950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44229776	Eh
Final Single Point Energy	-2061.46121448
CPCM Dielectric	-0.0299182	Eh
Nuclear Repulsion	2322.30742817	Eh
Dispersion correction	-0.018916719	Eh

Report data

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