tetraconazole_CONF10_gas

Title:	tetraconazole_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206353
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_CONF10_gas
Cl	-0.952860	0.874599	-2.918923
Cl	-5.055539	2.627930	0.016006
F	3.270769	0.879837	-0.835016
F	3.858730	1.192979	1.215561
F	4.392542	-1.633318	-0.790457
F	5.019004	-1.307084	1.278245
O	2.458825	-0.479985	0.747621
N	-0.828292	-2.228303	0.440074
N	-0.475194	-2.414527	1.715388
N	-2.615322	-3.003947	1.405722
C	0.298421	-0.135920	-0.294328
C	0.075525	-1.641290	-0.514886
C	1.195456	0.170062	0.905378
C	-1.023888	0.583266	-0.214437
C	-1.669031	1.066875	-1.352463
C	-1.695272	0.740573	0.996911
C	3.509317	0.225111	0.333481
C	-2.901339	1.698117	-1.294612
C	-2.927976	1.362681	1.085476
C	-2.111694	-2.576820	0.276026
C	-3.522940	1.844996	-0.067141
C	4.713805	-0.693835	0.121222
C	-1.576470	-2.882323	2.254950
H	0.826277	0.217490	-1.181723
H	-0.354512	-1.794725	-1.504917
H	1.024040	-2.176635	-0.482661
H	1.305425	1.251091	1.018895
H	0.789233	-0.228964	1.831864
H	-1.257147	0.354546	1.907616
H	-3.368626	2.066716	-2.196507
H	-3.422010	1.462242	2.041281
H	-2.625539	-2.505178	-0.670468
H	5.582075	-0.130421	-0.231814
H	-1.626709	-3.153746	3.297826

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	1.733109
Cl2	C21	1.723009
F3	C17	1.360499
F4	C17	1.355331
F5	C22	1.347960
F6	C22	1.344590
O7	C13	1.429528
O7	C17	1.331242
N8	C12	1.439937
N8	C20	1.339961
N8	N9	1.336332
N9	C23	1.312543
N10	C23	1.347291
N10	C20	1.308546
C11	C12	1.537682
C11	C13	1.528918
C11	C14	1.507353
C11	H24	1.091330
C12	H25	1.090246
C12	H26	1.089639
C13	H27	1.092521
C13	H28	1.087481
C14	C15	1.394701
C14	C16	1.393867
C15	C18	1.385784
C16	C19	1.383626
C16	H29	1.081829
C17	C22	1.529806
C18	C21	1.383707
C18	H30	1.080573
C19	C21	1.383884
C19	H31	1.080530
C20	H32	1.079361
C22	H33	1.093601
C23	H34	1.078789

Total SCF energy

	Value	Units
Total Energy	-2061.41609778	Eh
Nuclear Repulsion	2340.37170054	Eh
Electronic Energy	-4401.78779832	Eh
One Electron Energy	-7492.53803879	Eh
Two Electron Energy	3090.75024047	Eh
Potential Energy	-4117.27317769	Eh
Kinetic Energy	2055.85707991	Eh
Virial Ratio	2.00270399
Dispersion correction	-0.019390077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.08286	10.33540	0.25254
y	-8.14160	8.75073	0.60913
z	6.64981	-7.19110	-0.54129
μ [Debye]			2.16845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41609778	Eh
Final Single Point Energy	-2061.43548786
Nuclear Repulsion	2340.37170054	Eh
Dispersion correction	-0.019390077	Eh

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