tetraconazole_CONF191_octanol

Title:	tetraconazole_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433268
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_CONF191_octanol
Cl	-1.680692	-0.148908	-2.672226
Cl	-4.758025	3.126989	0.205396
F	4.258494	1.474115	0.400480
F	3.415927	0.028674	1.766152
F	5.299550	-0.559336	-1.132943
F	4.403119	-2.027319	0.215776
O	2.737861	0.029667	-0.361587
N	-0.850261	-1.902712	0.800255
N	-1.092313	-2.755503	-0.195299
N	-2.815222	-2.710265	1.233123
C	0.343674	-0.052607	-0.287828
C	0.353141	-1.108233	0.826110
C	1.567839	0.850346	-0.210295
C	-0.917503	0.772753	-0.222218
C	-1.893116	0.764720	-1.216683
C	-1.175708	1.551129	0.905472
C	3.766148	0.211356	0.464292
C	-3.073255	1.485823	-1.097512
C	-2.340179	2.282145	1.053888
C	-1.887455	-1.877143	1.639165
C	-3.285679	2.237258	0.043272
C	4.891057	-0.769290	0.137058
C	-2.278881	-3.217337	0.106498
H	0.383517	-0.581228	-1.241374
H	1.205274	-1.776932	0.715304
H	0.419311	-0.647407	1.811988
H	1.553880	1.573447	-1.026432
H	1.590533	1.407867	0.728183
H	-0.452671	1.585568	1.711148
H	-3.814478	1.454391	-1.883874
H	-2.504990	2.869568	1.946166
H	-1.917815	-1.254562	2.519843
H	5.738025	-0.661906	0.816422
H	-2.776244	-3.952662	-0.506954

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	1.731602
Cl2	C21	1.727920
F3	C17	1.356848
F4	C17	1.360466
F5	C22	1.350500
F6	C22	1.351635
O7	C13	1.437134
O7	C17	1.331338
N8	C20	1.334240
N8	N9	1.333030
N8	C12	1.442235
N9	C23	1.308555
N10	C20	1.311379
N10	C23	1.346873
C11	C13	1.523127
C11	H24	1.090998
C11	C12	1.534697
C11	C14	1.508672
C12	H25	1.088837
C12	H26	1.090273
C13	H27	1.090481
C13	H28	1.091827
C14	C15	1.393142
C14	C16	1.394354
C15	C18	1.388135
C16	H29	1.083089
C16	C19	1.382897
C17	C22	1.527799
C18	C21	1.382450
C18	H30	1.081094
C19	H31	1.080920
C19	C21	1.384677
C20	H32	1.078945
C22	H33	1.091064
C23	H34	1.079072

Solvation input


CPCM Dielectric	-0.02997616Eh
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	-2061.44190515	Eh
Nuclear Repulsion	2328.15932821	Eh
Electronic Energy	-4389.60123336	Eh
One Electron Energy	-7468.08118572	Eh
Two Electron Energy	3078.47995237	Eh
Potential Energy	-4117.29830133	Eh
Kinetic Energy	2055.85639618	Eh
Virial Ratio	2.00271688
Dispersion correction	-0.019208854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.06092	9.34461	1.28369
y	-3.22950	4.78535	1.55585
z	7.53492	-6.15408	1.38085
μ [Debye]			6.21327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44190515	Eh
Final Single Point Energy	-2061.461114
CPCM Dielectric	-0.02997616	Eh
Nuclear Repulsion	2328.15932821	Eh
Dispersion correction	-0.019208854	Eh

Report data

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