fenbuconazole_CONF65_gas

Title:	fenbuconazole_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209251
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_CONF65_gas
Cl	5.251867	0.159924	3.434114
N	-2.692855	0.785919	0.512662
N	-2.015633	1.525982	1.398863
N	-3.528578	0.244307	2.444129
N	-2.520379	-2.526294	-1.100407
C	-1.377026	-0.196562	-1.403898
C	-0.036627	-0.155041	-0.620277
C	-2.396200	0.857043	-0.890788
C	-1.156864	0.114628	-2.882504
C	0.051188	-1.012986	0.645322
C	1.346092	-0.741604	1.359653
C	-1.997536	-1.513068	-1.249415
C	-0.373889	1.215033	-3.226619
C	-1.744785	-0.629883	-3.897710
C	1.496292	0.408386	2.130318
C	2.430680	-1.601887	1.241085
C	-0.177672	1.556874	-4.553972
C	-1.546817	-0.287286	-5.228407
C	-3.592419	0.024445	1.157002
C	-0.763989	0.804990	-5.561594
C	2.690942	0.692099	2.769811
C	3.635311	-1.333301	1.873791
C	-2.550348	1.167542	2.541368
C	3.756838	-0.184687	2.636932
H	0.167645	0.885282	-0.359027
H	0.760741	-0.466684	-1.297301
H	-1.996988	1.850688	-1.086434
H	-3.324604	0.758525	-1.454688
H	-0.010442	-2.069980	0.379756
H	-0.783228	-0.817642	1.319340
H	0.099180	1.812159	-2.456970
H	-2.355466	-1.492185	-3.662832
H	0.662260	1.093505	2.229542
H	2.337351	-2.504152	0.648441
H	0.438135	2.411507	-4.800257
H	-2.007007	-0.883518	-6.004965
H	-4.255726	-0.662634	0.654145
H	-0.608454	1.068774	-6.599049
H	2.793691	1.585644	3.369968
H	4.470100	-2.013447	1.776031
H	-2.228968	1.593145	3.478983

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	1.728979
N2	C8	1.436222
N2	C19	1.343217
N2	N3	1.338535
N3	C23	1.311380
N4	C23	1.348611
N4	C19	1.307330
N5	C12	1.149867
C6	C7	1.553208
C6	C8	1.553088
C6	C9	1.526953
C6	C12	1.463587
C7	C10	1.531510
C7	H25	1.091902
C7	H26	1.091457
C8	H28	1.090698
C8	H27	1.088567
C9	C13	1.393684
C9	C14	1.389457
C10	C11	1.503560
C10	H29	1.091586
C10	H30	1.090280
C11	C15	1.392466
C11	C16	1.389416
C13	C17	1.384638
C13	H31	1.082919
C14	C18	1.388279
C14	H32	1.082434
C15	C21	1.384425
C15	H33	1.083902
C16	C22	1.386936
C16	H34	1.083522
C17	C20	1.387227
C17	H35	1.081791
C18	C20	1.384522
C18	H36	1.081809
C19	H37	1.079314
C20	H38	1.081705
C21	C24	1.386559
C21	H39	1.081281
C22	C24	1.384365
C22	H40	1.081216
C23	H41	1.078677

Total SCF energy

	Value	Units
Total Energy	-1413.51220050	Eh
Nuclear Repulsion	2028.70442970	Eh
Electronic Energy	-3442.21663020	Eh
One Electron Energy	-5956.73095875	Eh
Two Electron Energy	2514.51432855	Eh
Potential Energy	-2822.24676848	Eh
Kinetic Energy	1408.73456798	Eh
Virial Ratio	2.00339144
Dispersion correction	-0.022277453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.67230	12.62094	-0.05136
y	1.86841	-0.92017	0.94824
z	-17.39562	15.56273	-1.83289
μ [Debye]			5.24699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.5122005	Eh
Final Single Point Energy	-1413.53447795
Nuclear Repulsion	2028.7044297	Eh
Dispersion correction	-0.022277453	Eh

Report data

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