tetraconazole_CONF8_gas

Title:	tetraconazole_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433295
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_CONF8_gas
Cl	-1.384115	1.324464	-2.914021
Cl	-5.004124	2.725258	0.755431
F	3.921756	0.788997	1.421637
F	3.368446	-1.284591	1.638105
F	5.122122	0.234444	-0.987631
F	4.537312	-1.862264	-0.791237
O	2.556244	-0.123570	-0.089785
N	-0.758436	-2.032422	-0.004459
N	-0.256484	-2.364694	1.188366
N	-2.422918	-2.926140	1.071263
C	0.273951	0.145716	-0.607948
C	0.029236	-1.326853	-0.981438
C	1.324329	0.318740	0.482903
C	-1.028427	0.820723	-0.265204
C	-1.851802	1.371955	-1.245964
C	-1.500699	0.865985	1.044829
C	3.602516	-0.323538	0.714030
C	-3.070036	1.960293	-0.946065
C	-2.713552	1.444310	1.374728
C	-2.055373	-2.366285	-0.052836
C	-3.491970	1.994399	0.371337
C	4.825288	-0.738762	-0.106229
C	-1.288574	-2.899433	1.797765
H	0.684867	0.618913	-1.503674
H	-0.510817	-1.370043	-1.927235
H	0.975281	-1.849517	-1.119511
H	1.397264	1.374448	0.756646
H	1.087303	-0.266273	1.372204
H	-0.915687	0.425689	1.841302
H	-3.679536	2.384154	-1.731242
H	-3.050846	1.458593	2.401164
H	-2.678326	-2.186690	-0.915833
H	5.689261	-0.919414	0.539046
H	-1.215903	-3.291493	2.800132

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	1.733032
Cl2	C21	1.722873
F3	C17	1.356597
F4	C17	1.353634
F5	C22	1.346146
F6	C22	1.347005
O7	C13	1.428714
O7	C17	1.334463
N8	C20	1.340093
N8	C12	1.439702
N8	N9	1.336111
N9	C23	1.312449
N10	C23	1.347314
N10	C20	1.308482
C11	H24	1.093203
C11	C13	1.524200
C11	C12	1.538779
C11	C14	1.506418
C12	H25	1.089979
C12	H26	1.089607
C13	H28	1.090540
C13	H27	1.093057
C14	C16	1.393297
C14	C15	1.394164
C15	C18	1.385704
C16	C19	1.383584
C16	H29	1.081882
C17	C22	1.529839
C18	C21	1.383741
C18	H30	1.080579
C19	C21	1.383953
C19	H31	1.080529
C20	H32	1.079393
C22	H33	1.093373
C23	H34	1.078764

Total SCF energy

	Value	Units
Total Energy	-2061.41752954	Eh
Nuclear Repulsion	2332.50258405	Eh
Electronic Energy	-4393.92011359	Eh
One Electron Energy	-7476.89518716	Eh
Two Electron Energy	3082.97507357	Eh
Potential Energy	-4117.27542015	Eh
Kinetic Energy	2055.85789060	Eh
Virial Ratio	2.00270429
Dispersion correction	-0.019197206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.21912	9.40916	0.19004
y	-7.01713	7.46236	0.44523
z	4.08491	-4.28976	-0.20486
μ [Debye]			1.33610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41752954	Eh
Final Single Point Energy	-2061.43672675
Nuclear Repulsion	2332.50258405	Eh
Dispersion correction	-0.019197206	Eh

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