fenbuconazole_CONF40_gas

Title:	fenbuconazole_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209261
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_CONF40_gas
Cl	3.706324	0.164437	4.233459
N	-1.345474	1.276817	0.337514
N	-1.704111	2.428063	-0.239623
N	-3.221707	1.814349	1.291452
N	-1.703885	-2.457631	0.182882
C	-0.496207	-0.546396	-1.128598
C	0.797693	-1.144920	-1.746149
C	-0.173228	0.568692	-0.093505
C	-1.381798	0.034330	-2.226122
C	1.592744	-2.146584	-0.903454
C	2.141865	-1.602287	0.385186
C	-1.196527	-1.616398	-0.415507
C	-0.837916	0.962707	-3.109719
C	-2.724909	-0.294545	-2.347377
C	3.142567	-0.633887	0.374432
C	1.650547	-2.025873	1.615570
C	-1.615408	1.539390	-4.097990
C	-3.506600	0.286263	-3.336648
C	-2.267229	0.922595	1.248491
C	-2.955850	1.202178	-4.215843
C	3.628003	-0.085962	1.549409
C	2.126433	-1.488694	2.802919
C	-2.831420	2.712116	0.362059
C	3.111024	-0.515660	2.762645
H	1.445348	-0.312990	-2.033577
H	0.512429	-1.640926	-2.675332
H	0.336270	0.156197	0.775219
H	0.492585	1.296652	-0.553167
H	2.418552	-2.496552	-1.528854
H	0.979563	-3.027011	-0.703568
H	0.200252	1.258832	-3.026504
H	-3.181661	-1.003872	-1.669588
H	3.555878	-0.296964	-0.569507
H	0.872515	-2.778372	1.652311
H	-1.174372	2.261437	-4.772030
H	-4.552010	0.018873	-3.412777
H	-2.196957	0.025611	1.844504
H	-3.566203	1.655749	-4.985257
H	4.404700	0.665861	1.525198
H	1.732865	-1.826232	3.751778
H	-3.390719	3.604191	0.128882

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	1.726328
N2	C8	1.435750
N2	C19	1.343497
N2	N3	1.336815
N3	C23	1.309020
N4	C23	1.349845
N4	C19	1.306943
N5	C12	1.150285
C6	C8	1.555363
C6	C7	1.553634
C6	C9	1.525147
C6	C12	1.464190
C7	C10	1.531526
C7	H25	1.092785
C7	H26	1.091228
C8	H28	1.088357
C8	H27	1.088311
C9	C13	1.392277
C9	C14	1.388095
C10	C11	1.502793
C10	H29	1.093417
C10	H30	1.091374
C11	C15	1.392594
C11	C16	1.390922
C13	C17	1.383379
C13	H31	1.082778
C14	C18	1.388177
C14	H32	1.082204
C15	C21	1.384356
C15	H33	1.084142
C16	C22	1.387381
C16	H34	1.083023
C17	C20	1.387222
C17	H35	1.081755
C18	C20	1.383911
C18	H36	1.081746
C19	H37	1.079236
C20	H38	1.081783
C21	C24	1.387029
C21	H39	1.081241
C22	C24	1.384860
C22	H40	1.081278
C23	H41	1.078418

Total SCF energy

	Value	Units
Total Energy	-1413.50939278	Eh
Nuclear Repulsion	2101.96731592	Eh
Electronic Energy	-3515.47670871	Eh
One Electron Energy	-6103.43353500	Eh
Two Electron Energy	2587.95682629	Eh
Potential Energy	-2822.26225194	Eh
Kinetic Energy	1408.75285915	Eh
Virial Ratio	2.00337641
Dispersion correction	-0.024447657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.93047	7.18876	1.25830
y	-2.48111	2.40475	-0.07636
z	-21.15331	19.65386	-1.49946
μ [Debye]			4.97927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.50939278	Eh
Final Single Point Energy	-1413.53384044
Nuclear Repulsion	2101.96731592	Eh
Dispersion correction	-0.024447657	Eh

Report data

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