fenbuconazole_CONF20_gas

Title:	fenbuconazole_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466494
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF20_gas
Cl	-5.373072	-0.144825	1.077225
N	0.495782	1.601617	0.382311
N	1.569405	2.236943	0.872943
N	0.346082	3.721547	-0.146427
N	0.600641	0.241909	-2.837521
C	1.187953	-0.641854	-0.451125
C	0.900723	-2.165834	-0.349721
C	0.263727	0.168159	0.493690
C	2.643537	-0.359262	-0.088801
C	-0.356949	-2.688055	-1.051061
C	-1.643640	-2.095160	-0.548264
C	0.887358	-0.172457	-1.804247
C	3.541194	0.203745	-0.987924
C	3.080080	-0.653341	1.205633
C	-2.090759	-2.368204	0.742950
C	-2.396521	-1.229398	-1.336709
C	4.846847	0.477587	-0.599360
C	4.382234	-0.371891	1.593086
C	-0.223503	2.533575	-0.234205
C	5.269469	0.199457	0.689931
C	-3.234209	-1.773667	1.249674
C	-3.545989	-0.626363	-0.844023
C	1.454898	3.515048	0.534143
C	-3.955512	-0.893877	0.453727
H	0.878041	-2.432115	0.710237
H	1.768904	-2.676365	-0.769386
H	-0.785972	0.016962	0.253923
H	0.407302	-0.131588	1.531079
H	-0.367643	-3.771128	-0.906737
H	-0.268695	-2.534385	-2.128173
H	3.236792	0.432688	-2.001319
H	2.417514	-1.127820	1.920848
H	2.326180	1.724089	1.317892
H	-2.088135	-1.021507	-2.354331
H	5.534557	0.907221	-1.315057
H	4.707118	-0.615360	2.595756
H	-1.157265	2.307133	-0.727181
H	6.286810	0.412352	0.988359
H	-3.574645	-2.003072	2.250133
H	-4.130005	0.031889	-1.473130
H	2.188638	4.260187	0.800760
H	-1.546404	-3.068002	1.367319

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.720263
N2	C8	1.456385
N2	C19	1.328913
N2	N3	1.340532
N3	C23	1.327196
N3	H33	1.016714
N4	C19	1.320382
N4	C23	1.317304
N5	C12	1.149592
C6	C9	1.526388
C6	C12	1.463431
C6	C7	1.554123
C6	C8	1.550158
C7	H25	1.093129
C7	H26	1.091100
C7	C10	1.531774
C8	H27	1.087298
C8	H28	1.089329
C9	C14	1.397359
C9	C13	1.389672
C10	C11	1.503297
C10	H29	1.092699
C10	H30	1.091592
C11	C15	1.393450
C11	C16	1.392128
C13	C17	1.389497
C13	H31	1.082610
C14	C18	1.387422
C14	H32	1.084277
C15	H42	1.084378
C15	C21	1.384818
C16	H34	1.083455
C16	C22	1.388405
C17	C20	1.385004
C17	H35	1.081551
C18	C20	1.388997
C18	H36	1.081746
C19	H37	1.079913
C20	H38	1.081372
C21	C24	1.388467
C21	H39	1.081407
C22	C24	1.386877
C22	H40	1.081733
C23	H41	1.079209

Total SCF energy

	Value	Units
Total Energy	-1413.87395722	Eh
Nuclear Repulsion	2137.15933709	Eh
Electronic Energy	-3551.03329431	Eh
One Electron Energy	-6151.06056618	Eh
Two Electron Energy	2600.02727187	Eh
Potential Energy	-2822.93004828	Eh
Kinetic Energy	1409.05609106	Eh
Virial Ratio	2.00341922

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	22.08681	-18.97511	3.11171
y	-7.89594	9.00967	1.11373
z	0.47596	1.37147	1.84743
μ [Debye]			9.62402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.87395722	Eh
Dispersion correction	-0.02570073	Eh
Final Single Point Energy	-1413.89965795	Eh
Nuclear Repulsion	2137.15933709	Eh

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