fenbuconazole_CONF2_gas

Title:	fenbuconazole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466522
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_CONF2_gas
Cl	-0.402355	-4.716061	-0.675311
N	0.771481	3.285095	-0.586220
N	2.104730	3.188387	-0.692965
N	1.206459	3.610354	-2.629107
N	-2.493196	1.843197	-0.978378
C	-0.514590	1.590901	0.707975
C	-1.048984	1.337476	2.141055
C	0.117835	3.006822	0.687804
C	0.517015	0.563971	0.248712
C	-2.109095	0.236889	2.260812
C	-1.739483	-1.054502	1.584874
C	-1.642525	1.666776	-0.224280
C	0.337622	-0.210028	-0.889700
C	1.687863	0.413303	0.988139
C	-2.452090	-1.505308	0.481172
C	-0.646982	-1.801677	2.017692
C	1.296284	-1.141640	-1.264245
C	2.649224	-0.506079	0.607203
C	0.211661	3.537143	-1.749845
C	2.453067	-1.293040	-0.518799
C	-2.063865	-2.645128	-0.208550
C	-0.240727	-2.934533	1.338280
C	2.361354	3.388252	-1.942187
C	-0.944200	-3.340638	0.212758
H	-1.477163	2.265687	2.530925
H	-0.188175	1.108170	2.771156
H	-0.630477	3.777321	0.872431
H	0.891572	3.091534	1.447159
H	-3.055029	0.604267	1.856923
H	-2.285090	0.075154	3.327199
H	-0.571112	-0.134654	-1.472374
H	1.861833	1.001475	1.881632
H	-3.321012	-0.956586	0.138466
H	-0.088133	-1.490482	2.892443
H	1.122407	-1.765355	-2.130570
H	3.548072	-0.615631	1.198867
H	-0.841486	3.653101	-1.953714
H	3.193810	-2.026803	-0.806193
H	-2.625213	-2.982900	-1.068804
H	0.618913	-3.496973	1.674579
H	3.343870	3.384984	-2.384030
H	1.108980	3.794167	-3.618407

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	1.724544
N2	C19	1.315656
N2	C8	1.458707
N2	N3	1.341007
N3	C23	1.290875
N4	C19	1.329693
N4	C23	1.361973
N4	H42	1.010942
N5	C12	1.150404
C6	C12	1.465296
C6	C7	1.550329
C6	C8	1.550871
C6	C9	1.526341
C7	H26	1.091146
C7	H25	1.094035
C7	C10	1.532798
C8	H28	1.087412
C8	H27	1.089829
C9	C14	1.392960
C9	C13	1.388250
C10	H30	1.092847
C10	H29	1.092192
C10	C11	1.503727
C11	C16	1.392537
C11	C15	1.388954
C13	C17	1.388243
C13	H31	1.082122
C14	H32	1.083763
C14	C18	1.383687
C15	C21	1.387669
C15	H33	1.083314
C16	H34	1.083671
C16	C22	1.382030
C17	C20	1.384471
C17	H35	1.081560
C18	H36	1.081663
C18	C20	1.387684
C19	H37	1.078947
C20	H38	1.081528
C21	C24	1.383793
C21	H39	1.081313
C22	C24	1.388018
C22	H40	1.080933
C23	H41	1.077299

Total SCF energy

	Value	Units
Total Energy	-1413.88146854	Eh
Nuclear Repulsion	2220.12892419	Eh
Electronic Energy	-3634.01039273	Eh
One Electron Energy	-6319.13942976	Eh
Two Electron Energy	2685.12903702	Eh
Potential Energy	-2822.97332810	Eh
Kinetic Energy	1409.09185956	Eh
Virial Ratio	2.00339908

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.70105	0.35355	2.05460
y	15.06538	-9.62802	5.43736
z	7.93366	-9.67606	-1.74240
μ [Debye]			15.42397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88146854	Eh
Dispersion correction	-0.02889841	Eh
Final Single Point Energy	-1413.91036695	Eh
Nuclear Repulsion	2220.12892419	Eh

Report data

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