tetraconazole_CONF565_water

Title:	tetraconazole_CONF565_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205884
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_CONF565_water
Cl	-0.952993	0.470976	-2.353314
Cl	-2.195357	3.348150	1.968237
F	2.546330	0.666720	0.985466
F	4.186262	-0.308757	-0.018934
F	4.097289	2.345721	-0.480282
F	2.041824	2.202774	-1.206482
O	2.134925	-0.512863	-0.872521
N	-1.894419	-2.977810	0.152416
N	-2.654112	-3.167866	1.232451
N	-3.936576	-2.799435	-0.570655
C	0.126417	-1.691237	-0.391076
C	-0.448687	-2.963230	0.229142
C	1.638019	-1.680364	-0.206520
C	-0.489094	-0.435689	0.172940
C	-0.973923	0.596058	-0.624872
C	-0.549036	-0.247361	1.551536
C	2.987803	0.294084	-0.240030
C	-1.501281	1.761645	-0.088170
C	-1.067673	0.901137	2.120614
C	-2.669604	-2.751825	-0.906993
C	-1.541156	1.900182	1.286518
C	3.211748	1.534826	-1.102582
C	-3.863632	-3.055273	0.746935
H	-0.057224	-1.738411	-1.465672
H	-0.046076	-3.836574	-0.284481
H	-0.188166	-3.060032	1.281294
H	1.902247	-1.692173	0.852490
H	2.088290	-2.556983	-0.673946
H	-0.173770	-1.017448	2.213619
H	-1.871210	2.545055	-0.734554
H	-1.098627	1.012161	3.195240
H	-2.283263	-2.576546	-1.898692
H	3.581636	1.284094	-2.096994
H	-4.733506	-3.164986	1.374955

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	1.733088
Cl2	C21	1.728968
F3	C17	1.354842
F4	C17	1.359634
F5	C22	1.352402
F6	C22	1.351174
O7	C13	1.433015
O7	C17	1.333645
N8	C12	1.447840
N8	N9	1.334065
N8	C20	1.332039
N9	C23	1.308183
N10	C23	1.344179
N10	C20	1.311719
C11	C12	1.527541
C11	C13	1.522866
C11	C14	1.507769
C11	H24	1.091195
C12	H25	1.090245
C12	H26	1.088240
C13	H27	1.091539
C13	H28	1.090730
C14	C16	1.392691
C14	C15	1.391426
C15	C18	1.387353
C16	C19	1.382708
C16	H29	1.082688
C17	C22	1.527609
C18	C21	1.382226
C18	H30	1.080921
C19	C21	1.384916
C19	H31	1.080789
C20	H32	1.078633
C22	H33	1.090201
C23	H34	1.078484

Solvation input


CPCM Dielectric	-0.03618526Eh
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	-2061.43033404	Eh
Nuclear Repulsion	2420.06880659	Eh
Electronic Energy	-4481.49914062	Eh
One Electron Energy	-7652.30697859	Eh
Two Electron Energy	3170.80783797	Eh
Potential Energy	-4117.32177308	Eh
Kinetic Energy	2055.89143905	Eh
Virial Ratio	2.00269416
Dispersion correction	-0.020274140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.24240	11.98399	1.74158
y	-23.72296	21.94736	-1.77561
z	2.80356	-3.37130	-0.56774
μ [Debye]			6.48444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43033404	Eh
Final Single Point Energy	-2061.45060818
CPCM Dielectric	-0.03618526	Eh
Nuclear Repulsion	2420.06880659	Eh
Dispersion correction	-0.020274140	Eh

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