fenbuconazole_CONF12_gas

Title:	fenbuconazole_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437693
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF12_gas
Cl	5.047321	-2.699591	-0.068019
N	-3.539135	0.334373	-0.097241
N	-4.034680	0.712418	1.086917
N	-4.818504	2.033538	-0.546126
N	0.135976	-2.504433	-0.641670
C	-1.121070	-0.336361	0.104112
C	-0.943810	-0.118302	1.624206
C	-2.596607	-0.739710	-0.217290
C	-0.734321	0.868786	-0.738575
C	0.401937	0.465327	2.064141
C	1.595554	-0.299352	1.567411
C	-0.356551	-1.522711	-0.301210
C	-1.109403	2.146808	-0.330102
C	-0.070011	0.725939	-1.952485
C	1.935191	-1.529874	2.120720
C	2.362785	0.183184	0.513247
C	-0.822643	3.253341	-1.113626
C	0.217490	1.833615	-2.736669
C	-4.014135	1.140860	-1.059524
C	-0.157022	3.101301	-2.320429
C	2.991070	-2.273408	1.625313
C	3.424724	-0.547366	0.004209
C	-4.795771	1.731312	0.768571
C	3.728156	-1.777308	0.561197
H	-1.104281	-1.082295	2.114646
H	-1.746420	0.526583	1.983655
H	-2.644719	-1.108206	-1.241898
H	-2.907072	-1.549270	0.443412
H	0.401475	0.487226	3.157041
H	0.478369	1.505180	1.742757
H	-1.632765	2.293779	0.606503
H	0.245747	-0.253463	-2.289041
H	1.358022	-1.925750	2.948301
H	2.124673	1.143142	0.071864
H	-1.126075	4.236066	-0.778748
H	0.740411	1.700731	-3.674450
H	-3.744451	1.038999	-2.099564
H	0.067607	3.965184	-2.931586
H	3.239103	-3.232603	2.057704
H	4.009483	-0.162309	-0.819640
H	-5.362751	2.270946	1.510770

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	1.728212
N2	C8	1.434024
N2	N3	1.338175
N2	C19	1.342399
N3	C23	1.311011
N4	C23	1.349180
N4	C19	1.306699
N5	C12	1.149902
C6	C9	1.520551
C6	C8	1.563074
C6	C12	1.468401
C6	C7	1.545851
C7	H25	1.093419
C7	H26	1.090533
C7	C10	1.531405
C8	H28	1.090093
C8	H27	1.089920
C9	C13	1.393154
C9	C14	1.391147
C10	H30	1.091065
C10	H29	1.093119
C10	C11	1.502064
C11	C15	1.391290
C11	C16	1.390232
C13	H31	1.082930
C13	C17	1.385841
C14	C18	1.387281
C14	H32	1.082682
C15	C21	1.383167
C15	H33	1.083851
C16	H34	1.083068
C16	C22	1.385835
C17	C20	1.386557
C17	H35	1.081648
C18	C20	1.385836
C18	H36	1.081914
C19	H37	1.079254
C20	H38	1.081788
C21	H39	1.080989
C21	C24	1.386273
C22	H40	1.081175
C22	C24	1.383858
C23	H41	1.078671

Total SCF energy

	Value	Units
Total Energy	-1413.50944103	Eh
Nuclear Repulsion	2125.85490680	Eh
Electronic Energy	-3539.36434783	Eh
One Electron Energy	-6151.48548907	Eh
Two Electron Energy	2612.12114124	Eh
Potential Energy	-2822.26503841	Eh
Kinetic Energy	1408.75559738	Eh
Virial Ratio	2.00337450
Dispersion correction	-0.025990556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.92477	13.45809	-0.46668
y	12.95675	-11.97307	0.98367
z	2.72575	-2.61149	0.11425
μ [Debye]			2.78261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.50944103	Eh
Final Single Point Energy	-1413.53543158
Nuclear Repulsion	2125.8549068	Eh
Dispersion correction	-0.025990556	Eh

Report data

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