tetraconazole_CONF277_gas

Title:	tetraconazole_CONF277_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206292
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_CONF277_gas
Cl	-1.478301	0.107164	-2.900842
Cl	-2.440586	3.713326	0.919117
F	3.877696	0.152034	-1.292521
F	2.180542	1.305545	-0.627846
F	2.781397	0.635992	2.007741
F	4.377941	1.660620	0.923467
O	2.249841	-0.880814	-0.175309
N	-1.397935	-2.912594	0.693477
N	-2.300789	-3.313560	-0.202396
N	-3.237509	-3.138889	1.825820
C	0.005987	-1.533429	-0.773640
C	-0.045481	-2.627969	0.292824
C	1.431731	-1.316621	-1.263904
C	-0.625489	-0.234186	-0.342005
C	-1.316359	0.575576	-1.241016
C	-0.497773	0.244885	0.958151
C	2.954604	0.252137	-0.304525
C	-1.879210	1.785311	-0.867598
C	-1.046270	1.448501	1.361703
C	-1.974312	-2.809348	1.898997
C	-1.742217	2.211887	0.440879
C	3.686207	0.511622	1.014518
C	-3.388236	-3.437439	0.519680
H	-0.547674	-1.922718	-1.631489
H	0.400555	-3.539311	-0.111255
H	0.520319	-2.368348	1.186785
H	1.852525	-2.253423	-1.638154
H	1.430334	-0.603284	-2.089687
H	0.054895	-0.327165	1.690265
H	-2.413511	2.385087	-1.590209
H	-0.927214	1.790798	2.379596
H	-1.441824	-2.498378	2.784918
H	4.370659	-0.306171	1.254032
H	-4.324156	-3.755754	0.088540

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	1.732241
Cl2	C21	1.723586
F3	C17	1.355823
F4	C17	1.346617
F5	C22	1.349311
F6	C22	1.344241
O7	C13	1.429780
O7	C17	1.340509
N8	C12	1.438981
N8	C20	1.340205
N8	N9	1.333607
N9	C23	1.311213
N10	C23	1.348278
N10	C20	1.307524
C11	C12	1.529056
C11	C13	1.523191
C11	C14	1.507681
C11	H24	1.092699
C12	H25	1.092141
C12	H26	1.089357
C13	H27	1.093036
C13	H28	1.091224
C14	C15	1.393283
C14	C16	1.391483
C15	C18	1.385533
C16	C19	1.382894
C16	H29	1.081052
C17	C22	1.530506
C18	C21	1.383057
C18	H30	1.080452
C19	C21	1.383841
C19	H31	1.080485
C20	H32	1.079399
C22	H33	1.092990
C23	H34	1.078495

Total SCF energy

	Value	Units
Total Energy	-2061.41464333	Eh
Nuclear Repulsion	2398.01078821	Eh
Electronic Energy	-4459.42543154	Eh
One Electron Energy	-7607.91708942	Eh
Two Electron Energy	3148.49165788	Eh
Potential Energy	-4117.28239734	Eh
Kinetic Energy	2055.86775401	Eh
Virial Ratio	2.00269808
Dispersion correction	-0.019871885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.91795	9.12850	1.21055
y	-21.12191	20.31427	-0.80763
z	3.89952	-3.87094	0.02858
μ [Debye]			3.69963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41464333	Eh
Final Single Point Energy	-2061.43451521
Nuclear Repulsion	2398.01078821	Eh
Dispersion correction	-0.019871885	Eh

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