tetraconazole_CONF31_octanol

Title:	tetraconazole_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206136
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_CONF31_octanol
Cl	-1.390117	-0.176364	-2.348383
Cl	-4.881587	2.980108	0.171969
F	3.093281	0.062220	-1.492801
F	4.158641	1.575296	-0.380706
F	4.271828	-1.908828	0.016061
F	5.354563	-0.386707	1.151820
O	2.748125	0.235789	0.710849
N	-0.823864	-2.042846	0.860164
N	-2.028415	-1.869429	1.406435
N	-2.072526	-3.555533	-0.065832
C	0.374199	0.018011	0.215859
C	0.286160	-1.175668	1.177461
C	1.511516	0.957167	0.612056
C	-0.930896	0.772188	0.166769
C	-1.789675	0.737160	-0.929015
C	-1.354317	1.507771	1.271863
C	3.638560	0.324900	-0.276902
C	-3.003130	1.409686	-0.941035
C	-2.555473	2.192591	1.292187
C	-0.865426	-3.046924	-0.019061
C	-3.372869	2.136698	0.175624
C	4.784298	-0.658581	-0.042330
C	-2.743294	-2.797981	0.824186
H	0.595720	-0.371261	-0.778418
H	1.198594	-1.768300	1.129987
H	0.164414	-0.846194	2.209238
H	1.579183	1.787872	-0.092726
H	1.352000	1.384413	1.601590
H	-0.736047	1.546098	2.160063
H	-3.647584	1.361629	-1.808342
H	-2.847328	2.753992	2.168813
H	-0.004614	-3.372487	-0.583216
H	5.538337	-0.607584	-0.829872
H	-3.788066	-2.939628	1.056466

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	1.734583
Cl2	C21	1.728463
F3	C17	1.358212
F4	C17	1.358216
F5	C22	1.352462
F6	C22	1.350967
O7	C13	1.435043
O7	C17	1.332842
N8	C12	1.443893
N8	C20	1.335267
N8	N9	1.333952
N9	C23	1.308539
N10	C23	1.347571
N10	C20	1.310710
C11	C12	1.535350
C11	C13	1.527245
C11	C14	1.508133
C11	H24	1.090500
C12	H26	1.089926
C12	H25	1.089037
C13	H27	1.091498
C13	H28	1.089570
C14	C16	1.393413
C14	C15	1.392649
C15	C18	1.387411
C16	C19	1.382811
C16	H29	1.082879
C17	C22	1.528062
C18	C21	1.382816
C18	H30	1.081597
C19	C21	1.384909
C19	H31	1.081121
C20	H32	1.079472
C22	H33	1.091512
C23	H34	1.079614

Solvation input


CPCM Dielectric	-0.02816012Eh
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	-2061.44012118	Eh
Nuclear Repulsion	2342.07453257	Eh
Electronic Energy	-4403.51465375	Eh
One Electron Energy	-7496.10763347	Eh
Two Electron Energy	3092.59297972	Eh
Potential Energy	-4117.28324853	Eh
Kinetic Energy	2055.84312734	Eh
Virial Ratio	2.00272248
Dispersion correction	-0.019283362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.76948	9.32804	1.55855
y	-4.34049	5.40635	1.06587
z	9.44276	-9.06552	0.37724
μ [Debye]			4.89418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44012118	Eh
Final Single Point Energy	-2061.45940454
CPCM Dielectric	-0.02816012	Eh
Nuclear Repulsion	2342.07453257	Eh
Dispersion correction	-0.019283362	Eh

Report data

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