fenbuconazole_CONF16_gas

Title:	fenbuconazole_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465489
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_CONF16_gas
Cl	-1.543334	-4.428792	-1.984765
N	2.107748	2.704690	0.614566
N	1.942421	4.015126	0.851239
N	2.522713	3.671975	-1.218208
N	-1.347848	3.063479	1.595254
C	0.376571	1.108081	1.413410
C	0.118088	0.125069	2.581589
C	1.780925	1.727850	1.641671
C	0.355799	0.486628	0.021964
C	-1.256055	-0.552952	2.591248
C	-1.429266	-1.565127	1.493565
C	-0.599901	2.195283	1.508817
C	1.097824	-0.667614	-0.223417
C	-0.305025	1.095829	-1.039822
C	-0.776159	-2.791538	1.560496
C	-2.181475	-1.279752	0.360966
C	1.152722	-1.213981	-1.494547
C	-0.241388	0.552262	-2.317328
C	2.446201	2.477743	-0.637689
C	0.484584	-0.603459	-2.549011
C	-0.820872	-3.688150	0.505890
C	-2.233210	-2.160536	-0.706189
C	2.199080	4.597836	-0.271034
C	-1.532784	-3.353895	-0.636129
H	0.240502	0.683832	3.513138
H	0.902276	-0.636130	2.576960
H	1.841312	2.250615	2.594201
H	2.534414	0.941585	1.626365
H	-2.044644	0.201852	2.549699
H	-1.361615	-1.038575	3.563935
H	1.612043	-1.177484	0.581521
H	-0.907047	1.981429	-0.877567
H	-0.216160	-3.058504	2.450108
H	-2.726627	-0.345737	0.298208
H	1.702071	-2.130967	-1.658648
H	-0.780779	1.027492	-3.125927
H	2.639151	1.520262	-1.096887
H	0.517546	-1.040684	-3.537551
H	-0.309756	-4.638818	0.570325
H	-2.809928	-1.918615	-1.587865
H	2.167160	5.661216	-0.441392
H	2.766810	3.845148	-2.183479

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	1.724626
N2	N3	1.341861
N2	C8	1.454639
N2	C19	1.316890
N3	C23	1.290318
N4	C23	1.363487
N4	H42	1.010604
N4	C19	1.330055
N5	C12	1.149200
C6	C9	1.524059
C6	C8	1.551911
C6	C12	1.464448
C6	C7	1.548473
C7	H25	1.093154
C7	C10	1.532343
C7	H26	1.092884
C8	H27	1.088229
C8	H28	1.089125
C9	C13	1.393947
C9	C14	1.391116
C10	H30	1.092288
C10	H29	1.092396
C10	C11	1.503133
C11	C15	1.391083
C11	C16	1.389258
C13	C17	1.384667
C13	H31	1.082734
C14	C18	1.389797
C14	H32	1.083072
C15	C21	1.384957
C15	H33	1.084564
C16	C22	1.384658
C16	H34	1.083288
C17	H35	1.081470
C17	C20	1.389619
C18	H36	1.081951
C18	C20	1.384342
C19	H37	1.079288
C20	H38	1.081417
C21	H39	1.081278
C21	C24	1.386634
C22	H40	1.080963
C22	C24	1.385500
C23	H41	1.077413

Total SCF energy

	Value	Units
Total Energy	-1413.88092665	Eh
Nuclear Repulsion	2200.69401985	Eh
Electronic Energy	-3614.57494650	Eh
One Electron Energy	-6279.67858459	Eh
Two Electron Energy	2665.10363809	Eh
Potential Energy	-2822.97563934	Eh
Kinetic Energy	1409.09471269	Eh
Virial Ratio	2.00339666

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.14657	-2.81822	4.32835
y	8.40946	-4.77003	3.63944
z	7.80702	-8.80138	-0.99437
μ [Debye]			14.59463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88092665	Eh
Dispersion correction	-0.0287787	Eh
Final Single Point Energy	-1413.90970535	Eh
Nuclear Repulsion	2200.69401985	Eh

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