tetraconazole_CONF17_gas

Title:	tetraconazole_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206325
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_CONF17_gas
Cl	-1.095606	0.797009	-2.858151
Cl	-3.291453	3.400960	1.256916
F	4.087995	-1.310791	0.088786
F	3.087229	-0.283128	-1.520732
F	4.095501	1.007813	1.582104
F	3.079014	2.044486	-0.051959
O	2.063046	-0.451428	0.461520
N	-1.643896	-2.742648	-0.044988
N	-1.144818	-3.452215	0.972158
N	-3.297903	-2.957457	1.348511
C	0.106624	-1.138637	-0.799645
C	-0.813829	-2.321567	-1.142624
C	1.239396	-1.569599	0.126744
C	-0.708615	0.018620	-0.279988
C	-1.304875	0.937086	-1.141890
C	-0.963691	0.181037	1.079155
C	3.225058	-0.294587	-0.167354
C	-2.095314	1.979811	-0.684967
C	-1.753519	1.206758	1.565662
C	-2.928065	-2.448241	0.201667
C	-2.311661	2.108008	0.675211
C	3.892282	1.016633	0.251769
C	-2.172238	-3.558648	1.781461
H	0.562105	-0.845115	-1.747458
H	-1.471172	-2.032440	-1.962555
H	-0.230415	-3.179246	-1.481339
H	0.875193	-1.977168	1.067671
H	1.812280	-2.367882	-0.352008
H	-0.539755	-0.513432	1.792014
H	-2.533438	2.679598	-1.382186
H	-1.931797	1.302590	2.627055
H	-3.540850	-1.870322	-0.473268
H	4.849867	1.148821	-0.259747
H	-2.107374	-4.096620	2.714233

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	1.734637
Cl2	C21	1.723397
F3	C17	1.357549
F4	C17	1.360426
F5	C22	1.345796
F6	C22	1.345413
O7	C13	1.428559
O7	C17	1.330546
N8	C12	1.439140
N8	C20	1.340375
N8	N9	1.336843
N9	C23	1.312209
N10	C23	1.347590
N10	C20	1.308179
C11	C12	1.537593
C11	C13	1.525483
C11	C14	1.507946
C11	H24	1.091773
C12	H26	1.091198
C12	H25	1.089945
C13	H28	1.093003
C13	H27	1.088164
C14	C15	1.393550
C14	C16	1.392377
C15	C18	1.385947
C16	C19	1.382975
C16	H29	1.081747
C17	C22	1.529755
C18	C21	1.383230
C18	H30	1.080634
C19	C21	1.384441
C19	H31	1.080519
C20	H32	1.079367
C22	H33	1.093660
C23	H34	1.078742

Total SCF energy

	Value	Units
Total Energy	-2061.41554547	Eh
Nuclear Repulsion	2377.00790922	Eh
Electronic Energy	-4438.42345469	Eh
One Electron Energy	-7566.00099479	Eh
Two Electron Energy	3127.57754010	Eh
Potential Energy	-4117.27571733	Eh
Kinetic Energy	2055.86017185	Eh
Virial Ratio	2.00270221
Dispersion correction	-0.019607231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.20461	11.55616	0.35155
y	-17.88271	17.57275	-0.30996
z	2.55982	-3.41568	-0.85587
μ [Debye]			2.48026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41554547	Eh
Final Single Point Energy	-2061.4351527
Nuclear Repulsion	2377.00790922	Eh
Dispersion correction	-0.019607231	Eh

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