tetraconazole_CONF65_water

Title:	tetraconazole_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433092
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF65_water
Cl	-2.390101	-0.524699	-2.423070
Cl	-2.986890	3.741247	0.726561
F	4.266010	-0.104299	-1.246928
F	2.954179	1.562069	-0.838502
F	4.595769	-0.520262	1.455313
F	3.255392	1.154841	1.869454
O	2.373204	-0.471524	-0.123789
N	-1.217919	-2.643410	0.644786
N	-1.917064	-2.132287	1.660638
N	-3.196410	-3.522078	0.448494
C	0.160070	-1.188491	-0.773539
C	0.135511	-2.228903	0.349245
C	1.577351	-0.897270	-1.239665
C	-0.633106	0.043986	-0.413174
C	-1.785669	0.421639	-1.099644
C	-0.254086	0.850916	0.659979
C	3.380355	0.374378	-0.336677
C	-2.516219	1.552872	-0.763804
C	-0.959714	1.984332	1.020894
C	-1.995051	-3.455056	-0.071343
C	-2.088403	2.328609	0.296879
C	4.127502	0.649388	0.967168
C	-3.088109	-2.692384	1.502009
H	-0.295799	-1.659975	-1.646276
H	0.705873	-3.108050	0.049411
H	0.569049	-1.855923	1.274297
H	2.013769	-1.808161	-1.652511
H	1.552834	-0.143836	-2.027970
H	0.613042	0.590009	1.248521
H	-3.404722	1.816711	-1.319836
H	-0.632808	2.584747	1.858124
H	-1.645114	-3.984172	-0.943804
H	4.953797	1.347096	0.827490
H	-3.901447	-2.496829	2.182961

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	1.735612
Cl2	C21	1.728425
F3	C17	1.357230
F4	C17	1.357963
F5	C22	1.351163
F6	C22	1.352841
O7	C13	1.435208
O7	C17	1.332376
N8	N9	1.334918
N8	C20	1.332495
N8	C12	1.446006
N9	C23	1.307753
N10	C20	1.310720
N10	C23	1.345368
C11	C13	1.520121
C11	C12	1.530916
C11	H24	1.091688
C11	C14	1.509301
C12	H25	1.090006
C12	H26	1.087562
C13	H28	1.090728
C13	H27	1.091158
C14	C16	1.395152
C14	C15	1.393651
C15	C18	1.387869
C16	H29	1.079984
C16	C19	1.383041
C17	C22	1.527701
C18	C21	1.381971
C18	H30	1.080842
C19	C21	1.384436
C19	H31	1.080888
C20	H32	1.078707
C22	H33	1.090445
C23	H34	1.078636

Solvation input


CPCM Dielectric	-0.03350424Eh
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	-2061.43139281	Eh
Nuclear Repulsion	2367.60224004	Eh
Electronic Energy	-4429.03363285	Eh
One Electron Energy	-7547.35035863	Eh
Two Electron Energy	3118.31672577	Eh
Potential Energy	-4117.31415400	Eh
Kinetic Energy	2055.88276119	Eh
Virial Ratio	2.00269890
Dispersion correction	-0.019678171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.23183	8.36824	2.13641
y	-14.42549	14.14273	-0.28276
z	0.99089	-2.07731	-1.08642
μ [Debye]			6.13437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43139281	Eh
Final Single Point Energy	-2061.45107098
CPCM Dielectric	-0.03350424	Eh
Nuclear Repulsion	2367.60224004	Eh
Dispersion correction	-0.019678171	Eh

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