tetraconazole_CONF77_octanol

Title:	tetraconazole_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433195
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_CONF77_octanol
Cl	-0.773540	1.306199	-2.600512
Cl	-4.397938	4.565983	-0.415973
F	3.409998	0.455621	0.037469
F	2.937404	-0.447082	1.939932
F	4.908366	-1.714611	0.558832
F	3.542372	-2.076962	-1.107564
O	1.563378	-0.785220	0.210025
N	-0.524929	-2.499880	0.982086
N	-0.489540	-3.247341	-0.120166
N	0.902668	-4.068607	1.426949
C	-0.754943	-0.225643	0.052371
C	-1.292688	-1.277550	1.027332
C	0.633117	0.285041	0.425651
C	-1.680293	0.963309	-0.059221
C	-1.747630	1.721971	-1.229437
C	-2.481055	1.379314	1.001325
C	2.829453	-0.632310	0.597078
C	-2.573742	2.827014	-1.353041
C	-3.318562	2.479226	0.910058
C	0.310656	-2.994164	1.894560
C	-3.358453	3.194165	-0.273517
C	3.610213	-1.894391	0.229751
C	0.376934	-4.177083	0.190602
H	-0.693217	-0.700626	-0.930315
H	-1.266322	-0.928537	2.059378
H	-2.328499	-1.514239	0.783246
H	0.904450	1.137464	-0.199755
H	0.646179	0.614023	1.468620
H	-2.466778	0.837731	1.937650
H	-2.602575	3.388034	-2.276835
H	-3.929376	2.768042	1.754150
H	0.454905	-2.551386	2.867946
H	3.224762	-2.779370	0.738665
H	0.634662	-4.968791	-0.495993

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	1.732502
Cl2	C21	1.727052
F3	C17	1.354175
F4	C17	1.359860
F5	C22	1.351228
F6	C22	1.351424
O7	C13	1.434343
O7	C17	1.332718
N8	N9	1.332257
N8	C12	1.444158
N8	C20	1.332339
N9	C23	1.308348
N10	C20	1.312847
N10	C23	1.347857
C11	H24	1.093202
C11	C14	1.510739
C11	C12	1.531740
C11	C13	1.525400
C12	H25	1.089782
C12	H26	1.090185
C13	H28	1.093702
C13	H27	1.091503
C14	C16	1.392493
C14	C15	1.396248
C15	C18	1.385229
C16	C19	1.385480
C16	H29	1.081767
C17	C22	1.528844
C18	C21	1.384176
C18	H30	1.081189
C19	C21	1.383322
C19	H31	1.081203
C20	H32	1.079046
C22	H33	1.091217
C23	H34	1.079184

Solvation input


CPCM Dielectric	-0.02769145Eh
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	-2061.44078562	Eh
Nuclear Repulsion	2337.03149335	Eh
Electronic Energy	-4398.47227897	Eh
One Electron Energy	-7485.67437868	Eh
Two Electron Energy	3087.20209972	Eh
Potential Energy	-4117.28742640	Eh
Kinetic Energy	2055.84664078	Eh
Virial Ratio	2.00272109
Dispersion correction	-0.018978169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.71331	11.74431	-1.96900
y	-8.86366	9.75638	0.89272
z	9.92436	-8.32878	1.59558
μ [Debye]			6.82972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44078562	Eh
Final Single Point Energy	-2061.45976379
CPCM Dielectric	-0.02769145	Eh
Nuclear Repulsion	2337.03149335	Eh
Dispersion correction	-0.018978169	Eh

Report data

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