fenbuconazole_CONF18_gas

Title:	fenbuconazole_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209268
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF18_gas
Cl	3.907947	-3.419881	1.276531
N	-3.398630	0.367580	0.317035
N	-3.860815	1.272774	1.189126
N	-4.551563	-0.783452	1.754515
N	-0.606646	-1.868928	-0.157013
C	-1.033079	0.690595	-0.471118
C	-0.696524	1.472058	0.820160
C	-2.556098	0.767531	-0.775500
C	-0.309202	1.239788	-1.694187
C	0.792405	1.719175	1.067462
C	1.610817	0.460943	1.141694
C	-0.734888	-0.733099	-0.283085
C	0.412027	0.428276	-2.561330
C	-0.400088	2.601916	-1.974877
C	1.453964	-0.426143	2.202661
C	2.512910	0.131813	0.137277
C	1.033753	0.967249	-3.679608
C	0.220913	3.140208	-3.089585
C	-3.820361	-0.857305	0.673511
C	0.942468	2.322812	-3.947627
C	2.152855	-1.618411	2.252166
C	3.223956	-1.057737	0.170842
C	-4.545335	0.537455	2.029700
C	3.032812	-1.930723	1.227337
H	-1.126219	0.938563	1.669848
H	-1.217025	2.431755	0.787247
H	-2.818099	1.794211	-1.024095
H	-2.777591	0.148533	-1.645448
H	0.877147	2.273086	2.006183
H	1.194137	2.374606	0.292725
H	0.505856	-0.632103	-2.366009
H	-0.953287	3.260858	-1.316087
H	0.762445	-0.192621	3.004016
H	2.661082	0.810480	-0.693731
H	1.593101	0.318658	-4.340661
H	0.141365	4.201018	-3.286502
H	-3.567188	-1.752860	0.127124
H	1.428767	2.741477	-4.818539
H	2.012320	-2.303250	3.076683
H	3.919745	-1.303025	-0.619538
H	-5.065451	0.970149	2.869863

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	C24	1.727968
N2	C8	1.436473
N2	C19	1.343605
N2	N3	1.339229
N3	C23	1.309896
N4	C23	1.349282
N4	C19	1.307165
N5	C12	1.149977
C6	C8	1.555042
C6	C7	1.546400
C6	C9	1.523650
C6	C12	1.466690
C7	C10	1.529423
C7	H26	1.092256
C7	H25	1.091432
C8	H28	1.090425
C8	H27	1.088355
C9	C14	1.393714
C9	C13	1.389482
C10	C11	1.502816
C10	H29	1.093250
C10	H30	1.091419
C11	C15	1.391824
C11	C16	1.389587
C13	C17	1.388373
C13	H31	1.082293
C14	C18	1.384910
C14	H32	1.083623
C15	C21	1.382896
C15	H33	1.083928
C16	C22	1.386269
C16	H34	1.083106
C17	C20	1.384817
C17	H35	1.081911
C18	C20	1.387449
C18	H36	1.081860
C19	H37	1.079191
C20	H38	1.081783
C21	C24	1.386412
C21	H39	1.081010
C22	C24	1.383771
C22	H40	1.081198
C23	H41	1.078712

Total SCF energy

	Value	Units
Total Energy	-1413.51067925	Eh
Nuclear Repulsion	2106.89256009	Eh
Electronic Energy	-3520.40323935	Eh
One Electron Energy	-6113.56906043	Eh
Two Electron Energy	2593.16582108	Eh
Potential Energy	-2822.26307368	Eh
Kinetic Energy	1408.75239442	Eh
Virial Ratio	2.00337766
Dispersion correction	-0.024705459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.66718	7.92359	0.25641
y	19.70598	-17.77369	1.93229
z	-7.64069	6.41349	-1.22720
μ [Debye]			5.85470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.51067925	Eh
Final Single Point Energy	-1413.53538471
Nuclear Repulsion	2106.89256009	Eh
Dispersion correction	-0.024705459	Eh

Report data

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