fenbuconazole_CONF8_gas

Title:	fenbuconazole_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465471
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_CONF8_gas
Cl	-4.518764	-0.296716	1.614118
N	3.269046	1.024560	-0.332632
N	2.715170	2.212261	-0.049182
N	4.434629	1.966585	1.263844
N	2.272469	-1.915013	1.284257
C	1.449058	-0.616800	-0.825794
C	1.003695	-1.608714	-1.931634
C	2.736431	0.092490	-1.316162
C	0.393409	0.436566	-0.498282
C	0.035258	-2.702997	-1.470530
C	-1.161062	-2.182864	-0.723541
C	1.856051	-1.357712	0.369197
C	-0.003789	1.322300	-1.503443
C	-0.140243	0.585764	0.774682
C	-1.349211	-2.487741	0.618312
C	-2.080261	-1.342486	-1.346382
C	-0.917015	2.332137	-1.236183
C	-1.072148	1.582000	1.034014
C	4.309642	0.907410	0.487312
C	-1.457552	2.462318	0.036567
C	-2.395487	-1.932244	1.340566
C	-3.122379	-0.771576	-0.640290
C	3.435763	2.755880	0.922798
C	-3.262482	-1.056236	0.711212
H	1.890039	-2.091694	-2.352872
H	0.558624	-1.024493	-2.739290
H	3.528816	-0.630128	-1.507039
H	2.553813	0.631270	-2.245744
H	0.573387	-3.422367	-0.850298
H	-0.277480	-3.252051	-2.362061
H	0.366037	1.216425	-2.517959
H	0.142409	-0.088069	1.572104
H	1.829791	2.491056	-0.469438
H	-1.980430	-1.115026	-2.401533
H	-1.221986	3.001902	-2.029272
H	-1.503458	1.660039	2.022695
H	4.953081	0.040409	0.488240
H	-2.185391	3.235096	0.242455
H	-2.529118	-2.175403	2.385696
H	-3.821859	-0.110054	-1.132034
H	3.207337	3.719082	1.352743
H	-0.663721	-3.159420	1.120729

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	1.723472
N2	N3	1.340804
N2	C19	1.329990
N2	C8	1.455941
N3	C23	1.326469
N3	H33	1.018940
N4	C19	1.319271
N4	C23	1.317965
N5	C12	1.149488
C6	C9	1.526839
C6	C12	1.463761
C6	C7	1.550846
C6	C8	1.549478
C7	H25	1.093763
C7	H26	1.091655
C7	C10	1.532300
C8	H27	1.089259
C8	H28	1.089842
C9	C13	1.397369
C9	C14	1.388338
C10	C11	1.503234
C10	H30	1.092746
C10	H29	1.091679
C11	C15	1.388855
C11	C16	1.392513
C13	C17	1.387509
C13	H31	1.084999
C14	H32	1.081584
C14	C18	1.388591
C15	C21	1.387415
C15	H42	1.083269
C16	C22	1.382213
C16	H34	1.083996
C17	H35	1.081935
C17	C20	1.388892
C18	H36	1.081484
C18	C20	1.385062
C19	H37	1.079678
C20	H38	1.081353
C21	C24	1.383892
C21	H39	1.081333
C22	H40	1.081062
C22	C24	1.388243
C23	H41	1.079254

Total SCF energy

	Value	Units
Total Energy	-1413.86878426	Eh
Nuclear Repulsion	2219.06690415	Eh
Electronic Energy	-3632.93568841	Eh
One Electron Energy	-6315.38238736	Eh
Two Electron Energy	2682.44669895	Eh
Potential Energy	-2822.94946923	Eh
Kinetic Energy	1409.08068498	Eh
Virial Ratio	2.00339803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.12307	-7.64779	3.47528
y	-0.19578	2.70405	2.50827
z	-13.49910	11.45477	-2.04433
μ [Debye]			12.06973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.86878426	Eh
Dispersion correction	-0.02930239	Eh
Final Single Point Energy	-1413.89808665	Eh
Nuclear Repulsion	2219.06690415	Eh

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