tetraconazole_CONF158_octanol

Title:	tetraconazole_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206197
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_CONF158_octanol
Cl	-1.284992	-0.110548	-2.344350
Cl	-4.842686	3.086000	0.024935
F	3.086416	0.166081	-1.369855
F	4.128529	1.574376	-0.108996
F	4.234574	-1.930622	-0.052942
F	5.259228	-0.545416	1.291109
O	2.688419	0.156945	0.831367
N	-0.899476	-2.079761	0.910035
N	-0.725688	-2.933364	-0.099418
N	-2.825148	-3.047136	0.667861
C	0.318242	-0.023825	0.334293
C	0.157544	-1.187978	1.319312
C	1.460402	0.897276	0.754950
C	-0.965113	0.760578	0.218936
C	-1.753824	0.772618	-0.930038
C	-1.433414	1.492486	1.309639
C	3.602678	0.321902	-0.123607
C	-2.944799	1.481251	-1.000730
C	-2.613646	2.212871	1.269694
C	-2.156753	-2.150552	1.352820
C	-3.362053	2.199330	0.104826
C	4.740878	-0.682108	0.050917
C	-1.903053	-3.493372	-0.207247
H	0.569157	-0.446400	-0.639258
H	1.078033	-1.765886	1.386865
H	-0.076639	-0.827322	2.321353
H	1.536172	1.741848	0.068295
H	1.302667	1.303891	1.753923
H	-0.866423	1.504154	2.232235
H	-3.535135	1.468269	-1.906352
H	-2.940382	2.771258	2.135729
H	-2.529482	-1.549150	2.167399
H	5.527034	-0.542523	-0.692506
H	-2.104750	-4.257245	-0.942183

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	1.732069
Cl2	C21	1.727669
F3	C17	1.357918
F4	C17	1.358464
F5	C22	1.351265
F6	C22	1.351091
O7	C13	1.435951
O7	C17	1.332312
N8	C12	1.442247
N8	C20	1.334847
N8	N9	1.333355
N9	C23	1.308214
N10	C23	1.347293
N10	C20	1.311405
C11	C12	1.533407
C11	C13	1.526404
C11	C14	1.508508
C11	H24	1.090564
C12	H26	1.090413
C12	H25	1.088963
C13	H27	1.091118
C13	H28	1.090029
C14	C16	1.394499
C14	C15	1.393683
C15	C18	1.387653
C16	C19	1.383292
C16	H29	1.082958
C17	C22	1.527741
C18	C21	1.382748
C18	H30	1.081118
C19	C21	1.384635
C19	H31	1.081004
C20	H32	1.078958
C22	H33	1.090964
C23	H34	1.079034

Solvation input


CPCM Dielectric	-0.03042649Eh
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	-2061.44173234	Eh
Nuclear Repulsion	2339.06840691	Eh
Electronic Energy	-4400.51013926	Eh
One Electron Energy	-7490.17880452	Eh
Two Electron Energy	3089.66866526	Eh
Potential Energy	-4117.29520092	Eh
Kinetic Energy	2055.85346857	Eh
Virial Ratio	2.00271822
Dispersion correction	-0.019101472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.11773	9.92955	0.81182
y	-4.04137	5.66949	1.62811
z	10.66250	-9.44008	1.22242
μ [Debye]			5.57119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44173234	Eh
Final Single Point Energy	-2061.46083381
CPCM Dielectric	-0.03042649	Eh
Nuclear Repulsion	2339.06840691	Eh
Dispersion correction	-0.019101472	Eh

Report data

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