tetraconazole_CONF93_octanol

Title:	tetraconazole_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206040
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_CONF93_octanol
Cl	-2.080260	0.459057	-2.711850
Cl	-1.958980	5.065489	-0.007414
F	3.339706	-1.450060	-0.712723
F	2.752094	0.539220	-1.310417
F	3.534566	-0.615404	1.906818
F	2.918880	1.392010	1.302545
O	1.465730	-0.580929	0.130662
N	-0.925133	-2.984170	1.021930
N	-1.798381	-3.707237	0.319836
N	-0.184007	-5.018406	1.146566
C	-0.863439	-0.867453	-0.219371
C	-1.064995	-1.551842	1.136540
C	0.520461	-1.121135	-0.798533
C	-1.151472	0.612691	-0.158144
C	-1.697318	1.298711	-1.243136
C	-0.842553	1.371837	0.968116
C	2.709535	-0.331596	-0.269722
C	-1.950579	2.661050	-1.212565
C	-1.085042	2.733496	1.032805
C	0.034098	-3.776047	1.506165
C	-1.641555	3.367536	-0.063822
C	3.524893	0.261224	0.878302
C	-1.315540	-4.919231	0.423198
H	-1.568014	-1.334621	-0.911352
H	-0.346689	-1.223972	1.885487
H	-2.061300	-1.330387	1.518762
H	0.697177	-2.190715	-0.935695
H	0.605753	-0.645646	-1.777520
H	-0.406573	0.899819	1.837186
H	-2.381119	3.158136	-2.070641
H	-0.835926	3.286622	1.927642
H	0.851420	-3.410154	2.108466
H	4.550123	0.485776	0.578890
H	-1.799791	-5.765747	-0.038787

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	1.734585
Cl2	C21	1.728290
F3	C17	1.358060
F4	C17	1.357637
F5	C22	1.351449
F6	C22	1.351263
O7	C13	1.431349
O7	C17	1.330235
N8	C12	1.443697
N8	C20	1.334795
N8	N9	1.333538
N9	C23	1.308720
N10	C23	1.346649
N10	C20	1.311616
C11	C12	1.532158
C11	C13	1.521500
C11	C14	1.509151
C11	H24	1.092479
C12	H26	1.089844
C12	H25	1.088294
C13	H27	1.092723
C13	H28	1.091687
C14	C15	1.394912
C14	C16	1.392909
C15	C18	1.386017
C16	C19	1.384594
C16	H29	1.080816
C17	C22	1.527810
C18	C21	1.383557
C18	H30	1.081089
C19	C21	1.383584
C19	H31	1.081083
C20	H32	1.079194
C22	H33	1.091406
C23	H34	1.079129

Solvation input


CPCM Dielectric	-0.02546660Eh
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	-2061.44339827	Eh
Nuclear Repulsion	2352.58392060	Eh
Electronic Energy	-4414.02731887	Eh
One Electron Energy	-7516.75591058	Eh
Two Electron Energy	3102.72859171	Eh
Potential Energy	-4117.29704380	Eh
Kinetic Energy	2055.85364553	Eh
Virial Ratio	2.00271894
Dispersion correction	-0.018419684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.90786	9.33160	0.42375
y	-15.02862	15.87528	0.84665
z	6.52963	-6.03319	0.49644
μ [Debye]			2.71727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44339827	Eh
Final Single Point Energy	-2061.46181796
CPCM Dielectric	-0.0254666	Eh
Nuclear Repulsion	2352.5839206	Eh
Dispersion correction	-0.018419684	Eh

Report data

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