tetraconazole_CONF57_octanol

Title:	tetraconazole_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433204
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_CONF57_octanol
Cl	-1.464017	1.266499	-2.875716
Cl	-4.999933	2.738454	0.850593
F	3.732419	-0.019017	1.866521
F	3.105421	-1.889494	0.987678
F	5.296118	0.521977	-0.306214
F	4.609133	-1.312837	-1.274428
O	2.602320	0.017025	-0.059589
N	-0.714029	-1.994277	-0.049502
N	-2.047167	-2.004290	-0.112671
N	-1.341763	-3.225059	1.625182
C	0.294254	0.224726	-0.581673
C	0.068555	-1.238485	-0.999504
C	1.335181	0.362289	0.521662
C	-1.008312	0.892163	-0.221356
C	-1.881892	1.371125	-1.196110
C	-1.425427	1.008190	1.101594
C	3.507354	-0.624970	0.676007
C	-3.105601	1.940112	-0.884324
C	-2.641020	1.572380	1.449166
C	-0.307741	-2.726269	0.992450
C	-3.474440	2.033206	0.446335
C	4.832626	-0.726187	-0.078422
C	-2.379470	-2.752411	0.907328
H	0.709649	0.725846	-1.460387
H	-0.455140	-1.279058	-1.952019
H	1.022239	-1.744734	-1.144913
H	1.386811	1.394867	0.870805
H	1.110290	-0.271480	1.382526
H	-0.796789	0.645807	1.904175
H	-3.756672	2.303877	-1.667116
H	-2.927967	1.644067	2.488946
H	0.730594	-2.880017	1.239160
H	5.577624	-1.297600	0.477149
H	-3.410150	-2.969649	1.141803

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	1.733967
Cl2	C21	1.728562
F3	C17	1.354680
F4	C17	1.362978
F5	C22	1.350788
F6	C22	1.350754
O7	C13	1.436211
O7	C17	1.331295
N8	C20	1.336617
N8	N9	1.334671
N8	C12	1.444356
N9	C23	1.307864
N10	C20	1.310856
N10	C23	1.347422
C11	H24	1.093532
C11	C13	1.523089
C11	C12	1.538346
C11	C14	1.507308
C12	H26	1.089470
C12	H25	1.087744
C13	H28	1.092395
C13	H27	1.091230
C14	C16	1.391993
C14	C15	1.393805
C15	C18	1.385071
C16	C19	1.384479
C16	H29	1.081963
C17	C22	1.528317
C18	C21	1.383966
C18	H30	1.081195
C19	C21	1.382975
C19	H31	1.081027
C20	H32	1.078260
C22	H33	1.090960
C23	H34	1.079107

Solvation input


CPCM Dielectric	-0.02624427Eh
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	-2061.44029987	Eh
Nuclear Repulsion	2338.38651517	Eh
Electronic Energy	-4399.82681504	Eh
One Electron Energy	-7488.33805876	Eh
Two Electron Energy	3088.51124372	Eh
Potential Energy	-4117.28465204	Eh
Kinetic Energy	2055.84435217	Eh
Virial Ratio	2.00272197
Dispersion correction	-0.019567117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.55902	8.90120	1.34218
y	-6.43371	6.79868	0.36497
z	4.61345	-4.35331	0.26014
μ [Debye]			3.59672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44029987	Eh
Final Single Point Energy	-2061.45986699
CPCM Dielectric	-0.02624427	Eh
Nuclear Repulsion	2338.38651517	Eh
Dispersion correction	-0.019567117	Eh

Report data

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