tetraconazole_CONF250_water

Title:	tetraconazole_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205968
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_CONF250_water
Cl	-1.382907	-0.421436	-2.062925
Cl	-4.728676	3.284466	-0.174934
F	2.968763	-0.087252	-1.089270
F	4.138055	1.368167	-0.014163
F	5.483230	-0.914215	-0.638929
F	4.024518	-2.104140	0.469563
O	2.655910	0.142017	1.117965
N	-0.878927	-2.104224	0.928839
N	-2.199372	-1.965165	1.063597
N	-1.725360	-3.705376	-0.273672
C	0.298259	0.020059	0.507238
C	0.062710	-1.151685	1.467292
C	1.444926	0.904047	0.995042
C	-0.956511	0.834179	0.315291
C	-1.770529	0.708745	-0.808182
C	-1.374463	1.732241	1.295262
C	3.541212	0.156966	0.116032
C	-2.927554	1.454532	-0.972678
C	-2.524542	2.490801	1.164160
C	-0.616203	-3.131365	0.120649
C	-3.290409	2.346362	0.020262
C	4.616741	-0.890616	0.397591
C	-2.658209	-2.942757	0.326405
H	0.591258	-0.397412	-0.456502
H	0.994447	-1.685878	1.648705
H	-0.308535	-0.806635	2.431747
H	1.573360	1.760685	0.331614
H	1.259785	1.290111	1.996082
H	-0.794679	1.848539	2.201540
H	-3.535677	1.334508	-1.858128
H	-2.814214	3.179139	1.945418
H	0.387384	-3.431402	-0.138357
H	5.155905	-0.688797	1.322959
H	-3.716763	-3.126002	0.230337

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	1.732611
Cl2	C21	1.728222
F3	C17	1.356500
F4	C17	1.356532
F5	C22	1.351197
F6	C22	1.352238
O7	C13	1.436065
O7	C17	1.337106
N8	C12	1.443587
N8	N9	1.334568
N8	C20	1.333122
N9	C23	1.307543
N10	C23	1.346064
N10	C20	1.309659
C11	C12	1.533027
C11	C13	1.527820
C11	C14	1.508006
C11	H24	1.090378
C12	H26	1.089521
C12	H25	1.089223
C13	H27	1.091082
C13	H28	1.088762
C14	C16	1.393392
C14	C15	1.393036
C15	C18	1.386349
C16	C19	1.383937
C16	H29	1.082134
C17	C22	1.527569
C18	C21	1.383096
C18	H30	1.080852
C19	C21	1.384167
C19	H31	1.080779
C20	H32	1.079024
C22	H33	1.089832
C23	H34	1.078584

Solvation input


CPCM Dielectric	-0.03315894Eh
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	-2061.43070252	Eh
Nuclear Repulsion	2352.54349270	Eh
Electronic Energy	-4413.97419522	Eh
One Electron Energy	-7517.04986199	Eh
Two Electron Energy	3103.07566677	Eh
Potential Energy	-4117.31204201	Eh
Kinetic Energy	2055.88133949	Eh
Virial Ratio	2.00269926
Dispersion correction	-0.019334055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.30093	9.67425	1.37332
y	-2.86213	4.27634	1.41421
z	13.18697	-11.09803	2.08894
μ [Debye]			7.30062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43070252	Eh
Final Single Point Energy	-2061.45003658
CPCM Dielectric	-0.03315894	Eh
Nuclear Repulsion	2352.5434927	Eh
Dispersion correction	-0.019334055	Eh

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