tetraconazole_CONF324_octanol

Title:	tetraconazole_CONF324_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206133
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_CONF324_octanol
Cl	-2.107259	-0.341333	-2.183856
Cl	-4.837621	3.203758	0.727832
F	4.143622	1.490923	0.512778
F	3.549594	-0.278452	1.597568
F	4.404906	-1.860815	-0.489126
F	5.931203	-0.540785	0.349320
O	2.585162	0.155636	-0.367265
N	-0.837725	-2.140990	0.466872
N	-2.069463	-1.959862	0.945835
N	-2.013295	-3.734703	-0.417655
C	0.209441	0.014720	-0.145907
C	0.235626	-1.223175	0.761080
C	1.437134	0.885171	0.095694
C	-1.056056	0.813348	0.046520
C	-2.145757	0.720925	-0.816343
C	-1.195649	1.660963	1.143371
C	3.712636	0.215976	0.343455
C	-3.309477	1.448258	-0.620144
C	-2.342694	2.400967	1.369002
C	-0.819440	-3.198863	-0.347875
C	-3.393338	2.288610	0.475261
C	4.798999	-0.572190	-0.386589
C	-2.739053	-2.937433	0.390693
H	0.261982	-0.325159	-1.182661
H	1.169948	-1.767128	0.628617
H	0.163563	-0.940019	1.811536
H	1.362775	1.809036	-0.479308
H	1.540786	1.148985	1.149604
H	-0.390014	1.752759	1.860489
H	-4.136967	1.354590	-1.309616
H	-2.410979	3.050933	2.230001
H	0.072440	-3.538217	-0.851711
H	4.997774	-0.169989	-1.380439
H	-3.790903	-3.085337	0.580378

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	1.732041
Cl2	C21	1.728364
F3	C17	1.356432
F4	C17	1.357881
F5	C22	1.351435
F6	C22	1.350716
O7	C13	1.436844
O7	C17	1.334152
N8	C12	1.442576
N8	C20	1.335381
N8	N9	1.333938
N9	C23	1.308502
N10	C23	1.347513
N10	C20	1.310452
C11	C12	1.534827
C11	C13	1.524233
C11	C14	1.508747
C11	H24	1.092308
C12	H26	1.090334
C12	H25	1.089215
C13	H28	1.091361
C13	H27	1.090726
C14	C16	1.393205
C14	C15	1.393027
C15	C18	1.386273
C16	C19	1.383556
C16	H29	1.082466
C17	C22	1.527859
C18	C21	1.383162
C18	H30	1.081150
C19	C21	1.383926
C19	H31	1.080943
C20	H32	1.079102
C22	H33	1.090420
C23	H34	1.079002

Solvation input


CPCM Dielectric	-0.02888318Eh
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	-2061.44137948	Eh
Nuclear Repulsion	2321.60975291	Eh
Electronic Energy	-4383.05113238	Eh
One Electron Energy	-7454.89047992	Eh
Two Electron Energy	3071.83934753	Eh
Potential Energy	-4117.29483664	Eh
Kinetic Energy	2055.85345717	Eh
Virial Ratio	2.00271805
Dispersion correction	-0.018975889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.33460	9.58914	1.25454
y	-3.45894	4.83298	1.37404
z	2.73377	-2.90110	-0.16733
μ [Debye]			4.74838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44137948	Eh
Final Single Point Energy	-2061.46035537
CPCM Dielectric	-0.02888318	Eh
Nuclear Repulsion	2321.60975291	Eh
Dispersion correction	-0.018975889	Eh

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