tetraconazole_CONF79_octanol

Title:	tetraconazole_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206052
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF79_octanol
Cl	-2.300330	0.507570	-2.659551
Cl	-2.379648	5.019727	0.199279
F	2.952633	-1.951993	0.301515
F	3.293431	-0.536158	-1.293634
F	3.067318	0.085603	2.152621
F	3.438236	1.513596	0.541167
O	1.481102	-0.303138	-0.012063
N	-0.759592	-2.957461	0.870612
N	-1.616528	-3.677295	0.145185
N	0.029759	-4.976424	0.925943
C	-0.828867	-0.793072	-0.288245
C	-0.945098	-1.536426	1.046393
C	0.553814	-0.928110	-0.908873
C	-1.226545	0.657525	-0.163427
C	-1.895309	1.328474	-1.187152
C	-0.908528	1.403904	0.969260
C	2.763995	-0.650655	-0.050158
C	-2.256032	2.663562	-1.090571
C	-1.253269	2.738430	1.097002
C	0.218773	-3.742585	1.327417
C	-1.930995	3.357361	0.061314
C	3.575299	0.221007	0.907386
C	-1.104432	-4.879999	0.206117
H	-1.514757	-1.285679	-0.980890
H	-0.204350	-1.208411	1.773614
H	-1.929108	-1.366011	1.482820
H	0.797651	-1.980548	-1.071891
H	0.585103	-0.426302	-1.877577
H	-0.375288	0.943062	1.789217
H	-2.780062	3.149983	-1.901733
H	-0.989748	3.283445	1.992650
H	1.025820	-3.380755	1.945061
H	4.632559	-0.048436	0.911812
H	-1.568653	-5.721938	-0.283860

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	1.733749
Cl2	C21	1.727363
F3	C17	1.361153
F4	C17	1.356335
F5	C22	1.351662
F6	C22	1.350440
O7	C13	1.433430
O7	C17	1.329674
N8	C12	1.443832
N8	C20	1.335024
N8	N9	1.333696
N9	C23	1.308607
N10	C23	1.346787
N10	C20	1.311208
C11	C12	1.532104
C11	C13	1.521585
C11	C14	1.509291
C11	H24	1.092183
C12	H26	1.089856
C12	H25	1.088647
C13	H27	1.092546
C13	H28	1.091411
C14	C15	1.394787
C14	C16	1.393268
C15	C18	1.386329
C16	C19	1.384241
C16	H29	1.081226
C17	C22	1.528038
C18	C21	1.383418
C18	H30	1.081294
C19	C21	1.383849
C19	H31	1.081050
C20	H32	1.078763
C22	H33	1.091063
C23	H34	1.079092

Solvation input


CPCM Dielectric	-0.02520592Eh
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	-2061.44298567	Eh
Nuclear Repulsion	2346.54851586	Eh
Electronic Energy	-4407.99150153	Eh
One Electron Energy	-7504.65845219	Eh
Two Electron Energy	3096.66695066	Eh
Potential Energy	-4117.29654907	Eh
Kinetic Energy	2055.85356340	Eh
Virial Ratio	2.00271878
Dispersion correction	-0.018581187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.72214	8.20984	0.48770
y	-14.22447	14.86365	0.63918
z	5.29167	-4.69549	0.59618
μ [Debye]			2.54413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44298567	Eh
Final Single Point Energy	-2061.46156686
CPCM Dielectric	-0.02520592	Eh
Nuclear Repulsion	2346.54851586	Eh
Dispersion correction	-0.018581187	Eh

Report data

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