tetraconazole_CONF272_gas

Title:	tetraconazole_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433324
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_CONF272_gas
Cl	-2.594437	-0.675240	-2.148425
Cl	-3.206565	3.745716	0.769534
F	4.355700	-0.380180	-1.049439
F	3.294413	1.486300	-0.825668
F	3.353247	1.188206	1.925752
F	5.316892	1.178061	0.965717
O	2.363211	-0.385208	-0.048115
N	-1.204820	-2.584461	0.597159
N	-1.676655	-3.554252	-0.190595
N	-3.270895	-2.843391	1.216044
C	0.147837	-1.040065	-0.743336
C	0.121451	-2.062820	0.401116
C	1.567928	-0.725844	-1.188481
C	-0.685383	0.171134	-0.395980
C	-1.934463	0.405978	-0.970943
C	-0.258701	1.084192	0.569325
C	3.505247	0.291497	-0.238099
C	-2.713371	1.500111	-0.622277
C	-1.015744	2.182293	0.934830
C	-2.173544	-2.163217	1.423635
C	-2.244705	2.385282	0.329972
C	4.178377	0.482537	1.123205
C	-2.914962	-3.680092	0.219281
H	-0.299397	-1.535605	-1.608033
H	0.779145	-2.904494	0.181515
H	0.454595	-1.615404	1.337350
H	1.996913	-1.610130	-1.667634
H	1.552845	0.086051	-1.918102
H	0.693622	0.942300	1.058919
H	-3.676892	1.651103	-1.087237
H	-0.651210	2.872130	1.682539
H	-2.031452	-1.373846	2.146070
H	4.400106	-0.478542	1.594090
H	-3.586680	-4.404394	-0.213611

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	1.729469
Cl2	C21	1.723128
F3	C17	1.353770
F4	C17	1.348051
F5	C22	1.350144
F6	C22	1.343418
O7	C13	1.431413
O7	C17	1.340996
N8	C20	1.341244
N8	N9	1.335545
N8	C12	1.438589
N9	C23	1.310434
N10	C20	1.307635
N10	C23	1.349182
C11	C13	1.521035
C11	C12	1.535088
C11	H24	1.092373
C11	C14	1.510601
C12	H25	1.090505
C12	H26	1.089817
C13	H27	1.093425
C13	H28	1.091672
C14	C16	1.395545
C14	C15	1.394968
C15	C18	1.387585
C16	H29	1.080164
C16	C19	1.382944
C17	C22	1.530604
C18	C21	1.382011
C18	H30	1.080444
C19	C21	1.384703
C19	H31	1.080661
C20	H32	1.079448
C22	H33	1.092964
C23	H34	1.078524

Total SCF energy

	Value	Units
Total Energy	-2061.41500833	Eh
Nuclear Repulsion	2351.17146797	Eh
Electronic Energy	-4412.58647630	Eh
One Electron Energy	-7513.88488041	Eh
Two Electron Energy	3101.29840412	Eh
Potential Energy	-4117.27425477	Eh
Kinetic Energy	2055.85924644	Eh
Virial Ratio	2.00270240
Dispersion correction	-0.019720150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70694	8.68002	0.97309
y	-15.46379	15.24589	-0.21790
z	2.28732	-2.19660	0.09073
μ [Debye]			2.54511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41500833	Eh
Final Single Point Energy	-2061.43472848
Nuclear Repulsion	2351.17146797	Eh
Dispersion correction	-0.019720150	Eh

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