tetraconazole_CONF97_water

Title:	tetraconazole_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205832
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_CONF97_water
Cl	-1.018207	0.802206	-2.897039
Cl	-3.174149	3.473824	1.196632
F	4.160394	-1.196160	-0.033737
F	3.071841	-0.072782	-1.519767
F	4.153257	0.986634	1.644328
F	3.046443	2.124504	0.143397
O	2.133209	-0.417761	0.483536
N	-1.555633	-2.701524	-0.016704
N	-1.084193	-3.469348	0.970673
N	-3.151740	-2.748317	1.459270
C	0.188475	-1.112257	-0.817853
C	-0.736603	-2.298557	-1.133900
C	1.318221	-1.539162	0.111086
C	-0.613985	0.059281	-0.311488
C	-1.216162	0.966498	-1.181480
C	-0.857856	0.242052	1.047948
C	3.264378	-0.184402	-0.179202
C	-2.000944	2.019042	-0.736233
C	-1.640386	1.278223	1.526805
C	-2.777617	-2.270644	0.297475
C	-2.201896	2.164944	0.624501
C	3.915092	1.104592	0.319178
C	-2.075857	-3.468287	1.824400
H	0.636233	-0.849457	-1.777244
H	-1.405528	-2.029301	-1.949612
H	-0.156173	-3.157446	-1.468353
H	0.954259	-1.954291	1.048290
H	1.905059	-2.323075	-0.371542
H	-0.433294	-0.440686	1.772321
H	-2.446176	2.707895	-1.440296
H	-1.805408	1.387175	2.589361
H	-3.360350	-1.634284	-0.349726
H	4.847251	1.322323	-0.203181
H	-2.022418	-4.020240	2.749357

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	1.734739
Cl2	C21	1.727940
F3	C17	1.359286
F4	C17	1.358913
F5	C22	1.351540
F6	C22	1.351174
O7	C13	1.435432
O7	C17	1.331624
N8	C12	1.442678
N8	N9	1.336683
N8	C20	1.333271
N9	C23	1.308529
N10	C23	1.345065
N10	C20	1.310690
C11	C12	1.537193
C11	C13	1.523647
C11	C14	1.507597
C11	H24	1.090863
C12	H26	1.089242
C12	H25	1.088736
C13	H28	1.091709
C13	H27	1.087728
C14	C15	1.393752
C14	C16	1.393178
C15	C18	1.386354
C16	C19	1.383946
C16	H29	1.082174
C17	C22	1.527520
C18	C21	1.383209
C18	H30	1.080951
C19	C21	1.384095
C19	H31	1.080800
C20	H32	1.078611
C22	H33	1.090498
C23	H34	1.078449

Solvation input


CPCM Dielectric	-0.03016034Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43127200	Eh
Nuclear Repulsion	2385.21971496	Eh
Electronic Energy	-4446.65098696	Eh
One Electron Energy	-7582.50257121	Eh
Two Electron Energy	3135.85158424	Eh
Potential Energy	-4117.31284314	Eh
Kinetic Energy	2055.88157114	Eh
Virial Ratio	2.00269943
Dispersion correction	-0.019886415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.93435	11.56989	0.63554
y	-17.89213	17.36037	-0.53177
z	2.61592	-4.00675	-1.39083
μ [Debye]			4.11511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.431272	Eh
Final Single Point Energy	-2061.45115842
CPCM Dielectric	-0.03016034	Eh
Nuclear Repulsion	2385.21971496	Eh
Dispersion correction	-0.019886415	Eh

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