tetraconazole_CONF40_octanol

Title:	tetraconazole_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206112
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_CONF40_octanol
Cl	-0.850977	1.271547	-2.763872
Cl	-4.941270	2.880454	0.270952
F	3.284342	0.772026	-0.546034
F	3.852084	0.695763	1.532535
F	5.686860	-0.390613	-0.142150
F	4.203822	-1.801950	-0.906043
O	2.339670	-0.761906	0.781350
N	-0.941009	-2.312085	0.262720
N	-0.517788	-2.723358	1.460760
N	-2.701185	-3.149407	1.216020
C	0.233340	-0.177768	-0.266621
C	-0.064796	-1.632776	-0.659554
C	1.113120	-0.041488	0.974292
C	-1.045247	0.609248	-0.130206
C	-1.615930	1.287350	-1.207673
C	-1.747420	0.647380	1.073586
C	3.451184	-0.082501	0.494496
C	-2.805888	1.989223	-1.098567
C	-2.940503	1.335498	1.214834
C	-2.244627	-2.567763	0.132845
C	-3.458116	2.007081	0.121726
C	4.567032	-1.076756	0.175622
C	-1.605884	-3.218577	1.995852
H	0.801380	0.231096	-1.103691
H	-0.546951	-1.648626	-1.636100
H	0.857750	-2.204219	-0.752519
H	1.292342	1.014004	1.187931
H	0.662628	-0.481380	1.860647
H	-1.363926	0.128118	1.941959
H	-3.214970	2.509604	-1.953273
H	-3.453766	1.340873	2.166212
H	-2.806318	-2.321894	-0.754903
H	4.772468	-1.745817	1.012014
H	-1.607299	-3.651437	2.984274

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	1.734116
Cl2	C21	1.727656
F3	C17	1.356744
F4	C17	1.357918
F5	C22	1.351216
F6	C22	1.351972
O7	C13	1.435498
O7	C17	1.333919
N8	C12	1.442151
N8	N9	1.335500
N8	C20	1.334788
N9	C23	1.309778
N10	C23	1.346331
N10	C20	1.311496
C11	C12	1.536336
C11	C13	1.527236
C11	C14	1.507577
C11	H24	1.091112
C12	H25	1.089205
C12	H26	1.089165
C13	H27	1.091708
C13	H28	1.087232
C14	C15	1.395147
C14	C16	1.394136
C15	C18	1.385832
C16	C19	1.384523
C16	H29	1.082022
C17	C22	1.528182
C18	C21	1.383776
C18	H30	1.081049
C19	C21	1.383413
C19	H31	1.081012
C20	H32	1.078909
C22	H33	1.090595
C23	H34	1.079050

Solvation input


CPCM Dielectric	-0.02538228Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44167194	Eh
Nuclear Repulsion	2331.39178935	Eh
Electronic Energy	-4392.83346129	Eh
One Electron Energy	-7474.37411978	Eh
Two Electron Energy	3081.54065849	Eh
Potential Energy	-4117.28932905	Eh
Kinetic Energy	2055.84765711	Eh
Virial Ratio	2.00272103
Dispersion correction	-0.019221758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.25443	12.13396	-0.12047
y	-11.24420	11.30088	0.05668
z	8.04544	-7.97786	0.06758
μ [Debye]			0.37951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44167194	Eh
Final Single Point Energy	-2061.4608937
CPCM Dielectric	-0.02538228	Eh
Nuclear Repulsion	2331.39178935	Eh
Dispersion correction	-0.019221758	Eh

Report data

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