tetraconazole_CONF86_gas

Title:	tetraconazole_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206223
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_CONF86_gas
Cl	-1.013959	0.611988	-2.917200
Cl	-3.139670	3.502292	1.040525
F	3.685914	-0.817720	-0.976517
F	2.311206	0.834604	-1.160784
F	4.670642	0.251003	1.362729
F	3.267056	1.916261	1.180210
O	2.146424	-0.517501	0.616796
N	-1.586653	-2.721027	0.114898
N	-1.112118	-3.408060	1.159267
N	-3.238477	-2.802663	1.525097
C	0.190310	-1.195434	-0.747725
C	-0.748980	-2.387268	-1.006422
C	1.316392	-1.600030	0.203446
C	-0.604473	0.002535	-0.298282
C	-1.201464	0.868148	-1.212148
C	-0.839439	0.257624	1.050125
C	2.970655	0.074865	-0.247197
C	-1.978448	1.945219	-0.816523
C	-1.614177	1.321107	1.476415
C	-2.855156	-2.360301	0.355229
C	-2.176553	2.165547	0.534728
C	3.953375	0.985979	0.492324
C	-2.136549	-3.432265	1.978583
H	0.634643	-0.977744	-1.720820
H	-1.399455	-2.145094	-1.846629
H	-0.178068	-3.274912	-1.283147
H	0.929407	-2.015436	1.131046
H	1.912377	-2.387991	-0.264221
H	-0.412427	-0.391170	1.802782
H	-2.419950	2.600761	-1.553321
H	-1.777176	1.489637	2.531133
H	-3.447079	-1.786050	-0.341053
H	4.631964	1.480309	-0.208619
H	-2.089150	-3.932640	2.933044

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	1.734352
Cl2	C21	1.723459
F3	C17	1.356544
F4	C17	1.358940
F5	C22	1.346204
F6	C22	1.345231
O7	C13	1.425370
O7	C17	1.332943
N8	C12	1.438906
N8	C20	1.340516
N8	N9	1.337125
N9	C23	1.311992
N10	C23	1.347699
N10	C20	1.308132
C11	C12	1.539369
C11	C13	1.528556
C11	C14	1.506257
C11	H24	1.091666
C12	H26	1.091068
C12	H25	1.089823
C13	H28	1.093066
C13	H27	1.087548
C14	C15	1.393139
C14	C16	1.392293
C15	C18	1.385751
C16	C19	1.383090
C16	H29	1.081557
C17	C22	1.530607
C18	C21	1.383354
C18	H30	1.080523
C19	C21	1.384240
C19	H31	1.080463
C20	H32	1.079326
C22	H33	1.093694
C23	H34	1.078711

Total SCF energy

	Value	Units
Total Energy	-2061.41431489	Eh
Nuclear Repulsion	2398.48574013	Eh
Electronic Energy	-4459.90005502	Eh
One Electron Energy	-7608.95119247	Eh
Two Electron Energy	3149.05113745	Eh
Potential Energy	-4117.27629867	Eh
Kinetic Energy	2055.86198378	Eh
Virial Ratio	2.00270073
Dispersion correction	-0.020184057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68854	11.01907	0.33053
y	-18.26594	17.99310	-0.27284
z	3.14062	-4.07079	-0.93017
μ [Debye]			2.60323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41431489	Eh
Final Single Point Energy	-2061.43449895
Nuclear Repulsion	2398.48574013	Eh
Dispersion correction	-0.020184057	Eh

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