tetraconazole_CONF660_gas

Title:	tetraconazole_CONF660_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433301
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_CONF660_gas
Cl	-2.407035	0.295065	-2.713542
Cl	-2.234409	4.956809	-0.122321
F	3.336488	-0.780966	-0.752197
F	2.273087	1.085359	-0.540283
F	2.472885	0.848345	2.235314
F	4.372378	0.883758	1.154541
O	1.399938	-0.761919	0.352693
N	-0.910309	-3.027760	0.970913
N	-1.477959	-3.849612	0.085424
N	0.049551	-4.948477	1.303705
C	-0.904455	-0.927075	-0.306011
C	-1.253612	-1.629225	1.010380
C	0.542473	-1.151226	-0.725067
C	-1.251454	0.540640	-0.258911
C	-1.928800	1.174908	-1.300527
C	-0.871160	1.341165	0.816846
C	2.522871	-0.085850	0.078512
C	-2.237255	2.526022	-1.268375
C	-1.162845	2.692092	0.874863
C	0.003809	-3.698294	1.686026
C	-1.852642	3.277157	-0.172702
C	3.268974	0.155030	1.392894
C	-0.875548	-4.990322	0.323381
H	-1.507181	-1.409075	-1.078340
H	-0.728228	-1.196138	1.859913
H	-2.322420	-1.528446	1.201313
H	0.719710	-2.206331	-0.943401
H	0.746148	-0.583326	-1.634804
H	-0.317862	0.909877	1.639225
H	-2.768048	2.983466	-2.090897
H	-0.849162	3.283190	1.723302
H	0.597695	-3.240147	2.461940
H	3.552150	-0.789422	1.864757
H	-1.111824	-5.884863	-0.231039

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	1.731890
Cl2	C21	1.723228
F3	C17	1.354709
F4	C17	1.347972
F5	C22	1.350598
F6	C22	1.343636
O7	C17	1.339113
O7	C13	1.431214
N8	C12	1.440595
N8	N9	1.334825
N8	C20	1.340378
N9	C23	1.311771
N10	C20	1.308136
N10	C23	1.348553
C11	H24	1.091831
C11	C12	1.532257
C11	C14	1.508912
C11	C13	1.522975
C12	H26	1.090396
C12	H25	1.088714
C13	H27	1.091938
C13	H28	1.091611
C14	C15	1.395012
C14	C16	1.393814
C15	C18	1.386249
C16	C19	1.383275
C16	H29	1.080951
C17	C22	1.530455
C18	C21	1.382979
C18	H30	1.080527
C19	H31	1.080575
C19	C21	1.384021
C20	H32	1.079186
C22	H33	1.093084
C23	H34	1.078616

Total SCF energy

	Value	Units
Total Energy	-2061.41649576	Eh
Nuclear Repulsion	2353.53120592	Eh
Electronic Energy	-4414.94770168	Eh
One Electron Energy	-7518.53956210	Eh
Two Electron Energy	3103.59186043	Eh
Potential Energy	-4117.27323713	Eh
Kinetic Energy	2055.85674138	Eh
Virial Ratio	2.00270435
Dispersion correction	-0.018933842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.89159	8.65458	-0.23701
y	-18.37432	18.49808	0.12376
z	6.26607	-5.75737	0.50870
μ [Debye]			1.46074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41649576	Eh
Final Single Point Energy	-2061.4354296
Nuclear Repulsion	2353.53120592	Eh
Dispersion correction	-0.018933842	Eh

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