tetraconazole_CONF477_water

Title:	tetraconazole_CONF477_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205904
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_CONF477_water
Cl	-0.767480	1.742555	1.725690
Cl	-5.076284	2.359207	-1.343460
F	4.102663	1.182912	-0.804089
F	3.659937	0.653706	1.239021
F	5.984226	-0.398674	0.279641
F	4.882398	-1.453919	-1.283242
O	2.562174	-0.382522	-0.409348
N	-1.047912	-2.052150	0.962282
N	-1.367764	-3.007760	0.087076
N	-3.125690	-2.522506	1.394613
C	0.189410	-0.444193	-0.404369
C	0.193902	-1.326973	0.854100
C	1.405747	0.469066	-0.474665
C	-1.106258	0.314918	-0.586758
C	-1.613627	1.282140	0.280687
C	-1.895639	-0.000797	-1.691567
C	3.723952	0.145712	-0.018856
C	-2.826381	1.916274	0.058426
C	-3.111780	0.609507	-1.942502
C	-2.107954	-1.761528	1.715816
C	-3.565274	1.572566	-1.059217
C	4.790116	-0.948674	-0.032704
C	-2.615363	-3.257176	0.390118
H	0.260706	-1.120946	-1.259681
H	1.009172	-2.045136	0.805278
H	0.322225	-0.751555	1.768249
H	1.404817	1.010374	-1.421614
H	1.415976	1.194034	0.338073
H	-1.542765	-0.753625	-2.384017
H	-3.187375	2.662754	0.751962
H	-3.691661	0.332071	-2.811330
H	-2.087148	-1.018016	2.497035
H	4.560699	-1.749452	0.670983
H	-3.180581	-4.012874	-0.132209

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	1.736658
Cl2	C21	1.727064
F3	C17	1.354916
F4	C17	1.358091
F5	C22	1.351280
F6	C22	1.351900
O7	C13	1.437634
O7	C17	1.334632
N8	C12	1.442112
N8	N9	1.334721
N8	C20	1.332653
N9	C23	1.307878
N10	C23	1.345059
N10	C20	1.310742
C11	C12	1.537226
C11	C13	1.522649
C11	C14	1.512703
C11	H24	1.092994
C12	H26	1.087769
C12	H25	1.087569
C13	H27	1.090746
C13	H28	1.089140
C14	C15	1.394777
C14	C16	1.394059
C15	C18	1.386470
C16	C19	1.383632
C16	H29	1.082015
C17	C22	1.527933
C18	C21	1.383193
C18	H30	1.080991
C19	C21	1.383232
C19	H31	1.080784
C20	H32	1.078678
C22	H33	1.090437
C23	H34	1.078599

Solvation input


CPCM Dielectric	-0.02976629Eh
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	-2061.43002571	Eh
Nuclear Repulsion	2326.54944394	Eh
Electronic Energy	-4387.97946965	Eh
One Electron Energy	-7464.37885754	Eh
Two Electron Energy	3076.39938789	Eh
Potential Energy	-4117.31857371	Eh
Kinetic Energy	2055.88854800	Eh
Virial Ratio	2.00269542
Dispersion correction	-0.019291476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.86382	14.07720	0.21338
y	-11.50306	11.65953	0.15648
z	-1.02229	1.07819	0.05590
μ [Debye]			0.68742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43002571	Eh
Final Single Point Energy	-2061.44931718
CPCM Dielectric	-0.02976629	Eh
Nuclear Repulsion	2326.54944394	Eh
Dispersion correction	-0.019291476	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License