tetraconazole_CONF59_octanol

Title:	tetraconazole_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206073
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_CONF59_octanol
Cl	-1.475065	1.280626	-2.879669
Cl	-4.974910	2.803227	0.861373
F	3.653970	-0.005474	1.861115
F	3.172954	-1.930577	1.007595
F	5.192284	0.618268	-0.305196
F	4.669270	-1.285503	-1.242478
O	2.547319	-0.084194	-0.077930
N	-0.731784	-2.083651	-0.070240
N	-2.065824	-2.060926	-0.031750
N	-1.262276	-3.383442	1.585777
C	0.244248	0.150339	-0.597753
C	0.001165	-1.302268	-1.038587
C	1.282825	0.256286	0.510593
C	-1.046166	0.837689	-0.231280
C	-1.898161	1.365097	-1.199697
C	-1.467902	0.937042	1.091598
C	3.488196	-0.646480	0.679602
C	-3.103369	1.969595	-0.881605
C	-2.664692	1.535798	1.445639
C	-0.266675	-2.875936	0.900767
C	-3.475190	2.048484	0.448971
C	4.827726	-0.658901	-0.056208
C	-2.338832	-2.852780	0.973010
H	0.669404	0.656810	-1.468750
H	-0.562369	-1.322745	-1.969114
H	0.949628	-1.801342	-1.235162
H	1.335935	1.279992	0.884532
H	1.052757	-0.398812	1.353999
H	-0.856930	0.534673	1.888831
H	-3.737508	2.371194	-1.659613
H	-2.954699	1.594107	2.485369
H	0.783928	-3.061573	1.057833
H	5.608573	-1.157128	0.520368
H	-3.353974	-3.057279	1.275653

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	1.734489
Cl2	C21	1.728836
F3	C17	1.354379
F4	C17	1.362300
F5	C22	1.351317
F6	C22	1.350916
O7	C13	1.435699
O7	C17	1.332393
N8	C12	1.444115
N8	C20	1.336748
N8	N9	1.334789
N9	C23	1.308094
N10	C23	1.347612
N10	C20	1.310734
C11	C12	1.537365
C11	C13	1.522596
C11	C14	1.507289
C11	H24	1.093575
C12	H26	1.089632
C12	H25	1.088058
C13	H28	1.092437
C13	H27	1.091158
C14	C15	1.393516
C14	C16	1.392027
C15	C18	1.385325
C16	C19	1.384254
C16	H29	1.082020
C17	C22	1.528369
C18	C21	1.383802
C18	H30	1.081069
C19	C21	1.383149
C19	H31	1.080991
C20	H32	1.078377
C22	H33	1.091051
C23	H34	1.078854

Solvation input


CPCM Dielectric	-0.02617948Eh
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	-2061.44055165	Eh
Nuclear Repulsion	2332.91501176	Eh
Electronic Energy	-4394.35556341	Eh
One Electron Energy	-7477.41034884	Eh
Two Electron Energy	3083.05478543	Eh
Potential Energy	-4117.28382207	Eh
Kinetic Energy	2055.84327042	Eh
Virial Ratio	2.00272262
Dispersion correction	-0.019344638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.72672	9.03193	1.30521
y	-7.13331	7.49521	0.36189
z	4.42367	-4.20720	0.21648
μ [Debye]			3.48644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44055165	Eh
Final Single Point Energy	-2061.45989629
CPCM Dielectric	-0.02617948	Eh
Nuclear Repulsion	2332.91501176	Eh
Dispersion correction	-0.019344638	Eh

Report data

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