tetraconazole_CONF37_octanol

Title:	tetraconazole_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206120
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_CONF37_octanol
Cl	-1.445139	0.687241	-2.920268
Cl	-4.908613	2.792495	0.564754
F	3.888217	1.404104	0.438359
F	3.766812	-0.130854	1.950881
F	4.861454	-0.416606	-1.370419
F	4.740318	-1.983862	0.146605
O	2.561933	-0.356822	0.083938
N	-0.915660	-2.157151	0.147896
N	-0.636474	-2.350825	1.436574
N	-2.762976	-2.899206	1.008341
C	0.290940	-0.081067	-0.504028
C	0.042405	-1.579376	-0.761222
C	1.324352	0.168856	0.587320
C	-1.002974	0.645593	-0.236896
C	-1.856856	1.029511	-1.270232
C	-1.422852	0.936093	1.059621
C	3.708033	0.068865	0.609579
C	-3.056082	1.685276	-1.041392
C	-2.613402	1.592108	1.323241
C	-2.187185	-2.478045	-0.092010
C	-3.421256	1.964942	0.263897
C	4.886399	-0.653751	-0.040250
C	-1.771715	-2.798250	1.911974
H	0.724832	0.316835	-1.425208
H	-0.347039	-1.724386	-1.767205
H	0.972037	-2.143595	-0.699503
H	1.405385	1.241245	0.776871
H	1.076530	-0.336650	1.521813
H	-0.812236	0.649802	1.904929
H	-3.689510	1.973705	-1.868525
H	-2.899140	1.805623	2.343784
H	-2.636522	-2.402698	-1.069429
H	5.843633	-0.329852	0.370633
H	-1.888122	-3.066596	2.950053

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	1.734727
Cl2	C21	1.728465
F3	C17	1.358177
F4	C17	1.357363
F5	C22	1.351373
F6	C22	1.351092
O7	C13	1.435736
O7	C17	1.330809
N8	C12	1.441599
N8	C20	1.333156
N8	N9	1.332721
N9	C23	1.309567
N10	C23	1.345118
N10	C20	1.311367
C11	C12	1.540405
C11	C13	1.523628
C11	C14	1.507849
C11	H24	1.093234
C12	H26	1.089205
C12	H25	1.088438
C13	H27	1.092023
C13	H28	1.090976
C14	C15	1.394378
C14	C16	1.393429
C15	C18	1.385835
C16	C19	1.384652
C16	H29	1.081370
C17	C22	1.527415
C18	C21	1.383960
C18	H30	1.081005
C19	C21	1.383417
C19	H31	1.081084
C20	H32	1.078392
C22	H33	1.090886
C23	H34	1.078503

Solvation input


CPCM Dielectric	-0.02511848Eh
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	-2061.44153236	Eh
Nuclear Repulsion	2326.65148189	Eh
Electronic Energy	-4388.09301425	Eh
One Electron Energy	-7465.15908611	Eh
Two Electron Energy	3077.06607186	Eh
Potential Energy	-4117.30572872	Eh
Kinetic Energy	2055.86419636	Eh
Virial Ratio	2.00271289
Dispersion correction	-0.018997102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.51342	10.26323	0.74981
y	-7.38144	8.11485	0.73341
z	4.93609	-5.30138	-0.36529
μ [Debye]			2.82304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44153236	Eh
Final Single Point Energy	-2061.46052946
CPCM Dielectric	-0.02511848	Eh
Nuclear Repulsion	2326.65148189	Eh
Dispersion correction	-0.018997102	Eh

Report data

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