tetraconazole_CONF90_octanol

Title:	tetraconazole_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206044
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_CONF90_octanol
Cl	-0.928326	1.185178	-2.795535
Cl	-4.948755	2.905329	0.271624
F	3.308891	0.785343	-0.469801
F	3.827820	0.608694	1.616072
F	5.686810	-0.429079	-0.064209
F	4.204250	-1.784420	-0.921959
O	2.314678	-0.792568	0.765408
N	-0.931396	-2.300031	0.234274
N	-0.452087	-2.800516	1.375821
N	-2.661801	-3.128898	1.247579
C	0.224200	-0.155341	-0.277493
C	-0.084164	-1.600418	-0.699713
C	1.095812	-0.061541	0.971529
C	-1.051710	0.635701	-0.132694
C	-1.654621	1.264455	-1.223344
C	-1.720713	0.726001	1.086643
C	3.440734	-0.116955	0.534292
C	-2.845866	1.963495	-1.114353
C	-2.912600	1.416733	1.229336
C	-2.250613	-2.497999	0.174794
C	-3.464631	2.034342	0.121660
C	4.550907	-1.111800	0.197702
C	-1.522870	-3.287159	1.949379
H	0.800383	0.270221	-1.101228
H	-0.592293	-1.595993	-1.663055
H	0.835037	-2.169670	-0.828701
H	1.287243	0.985054	1.215489
H	0.634545	-0.520794	1.842641
H	-1.312495	0.248370	1.967401
H	-3.281463	2.442547	-1.980261
H	-3.399035	1.464779	2.193591
H	-2.856475	-2.179240	-0.659197
H	4.728051	-1.818623	1.009190
H	-1.480309	-3.780582	2.907810

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	1.733659
Cl2	C21	1.727348
F3	C17	1.356365
F4	C17	1.358915
F5	C22	1.350919
F6	C22	1.351381
O7	C13	1.436148
O7	C17	1.333368
N8	C12	1.442079
N8	N9	1.335422
N8	C20	1.335314
N9	C23	1.308574
N10	C23	1.347120
N10	C20	1.310716
C11	C12	1.536752
C11	C13	1.525963
C11	C14	1.508198
C11	H24	1.091618
C12	H25	1.089148
C12	H26	1.088860
C13	H27	1.091569
C13	H28	1.087436
C14	C15	1.395833
C14	C16	1.393737
C15	C18	1.385497
C16	C19	1.384943
C16	H29	1.081900
C17	C22	1.528232
C18	C21	1.384058
C18	H30	1.081218
C19	C21	1.383158
C19	H31	1.081071
C20	H32	1.078989
C22	H33	1.090638
C23	H34	1.078827

Solvation input


CPCM Dielectric	-0.02530281Eh
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	-2061.44150097	Eh
Nuclear Repulsion	2331.14295199	Eh
Electronic Energy	-4392.58445295	Eh
One Electron Energy	-7473.82236131	Eh
Two Electron Energy	3081.23790836	Eh
Potential Energy	-4117.29407019	Eh
Kinetic Energy	2055.85256922	Eh
Virial Ratio	2.00271855
Dispersion correction	-0.019214848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.14570	11.97991	-0.16579
y	-10.87421	11.01279	0.13858
z	7.81766	-7.75138	0.06628
μ [Debye]			0.57449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44150097	Eh
Final Single Point Energy	-2061.46071581
CPCM Dielectric	-0.02530281	Eh
Nuclear Repulsion	2331.14295199	Eh
Dispersion correction	-0.019214848	Eh

Report data

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