fenbuconazole_CONF23_gas

Title:	fenbuconazole_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466524
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_CONF23_gas
Cl	-5.329380	0.031847	0.892360
N	0.164557	1.450649	-0.826910
N	1.017908	2.438025	-1.134019
N	-0.433751	2.140795	-2.731822
N	0.617243	-1.600116	-2.071140
C	1.339516	-0.503268	0.184850
C	1.223358	-1.506676	1.368161
C	0.316208	0.651231	0.376170
C	2.758438	0.053597	0.097733
C	0.092623	-2.541810	1.308663
C	-1.294124	-1.965487	1.225857
C	0.971547	-1.164362	-1.067276
C	3.264507	0.767381	1.181711
C	3.573398	-0.159999	-1.006013
C	-2.045596	-2.061802	0.057960
C	-1.846829	-1.280404	2.306658
C	4.555987	1.263883	1.158169
C	4.869758	0.336718	-1.027833
C	-0.714650	1.252633	-1.784245
C	5.363751	1.050528	0.050103
C	-3.289581	-1.454689	-0.049549
C	-3.085392	-0.666212	2.215313
C	0.643756	2.854998	-2.297391
C	-3.798314	-0.743039	1.026659
H	1.152145	-0.923855	2.290401
H	2.171790	-2.041505	1.425592
H	-0.668075	0.267371	0.631057
H	0.641037	1.316917	1.171936
H	0.183842	-3.155358	2.208281
H	0.263220	-3.220168	0.470560
H	2.661276	0.937181	2.066105
H	3.218200	-0.725815	-1.857760
H	-1.662332	-2.626556	-0.782695
H	-1.303889	-1.222418	3.243370
H	4.933964	1.813705	2.009301
H	5.494347	0.155806	-1.892088
H	-1.503518	0.515821	-1.785934
H	6.374554	1.434433	0.032521
H	-3.873114	-1.560133	-0.954713
H	-3.500888	-0.142045	3.065072
H	1.106294	3.655539	-2.850426
H	-0.927765	2.250105	-3.606747

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	1.721234
N2	C8	1.452401
N2	C19	1.314802
N2	N3	1.340685
N3	C23	1.291236
N4	C19	1.328773
N4	H42	1.010689
N4	C23	1.363759
N5	C12	1.150285
C6	C9	1.526770
C6	C7	1.555810
C6	C12	1.462965
C6	C8	1.554552
C7	H25	1.093288
C7	H26	1.090350
C7	C10	1.534146
C8	H27	1.086798
C8	H28	1.087150
C9	C13	1.393055
C9	C14	1.388538
C10	C11	1.504019
C10	H29	1.092737
C10	H30	1.091645
C11	C16	1.393898
C11	C15	1.392110
C13	C17	1.383831
C13	H31	1.083915
C14	C18	1.388436
C14	H32	1.082491
C15	H33	1.082838
C15	C21	1.388396
C16	H34	1.084240
C16	C22	1.385501
C17	C20	1.387737
C17	H35	1.081479
C18	H36	1.081562
C18	C20	1.384016
C19	H37	1.079448
C20	H38	1.081395
C21	C24	1.386895
C21	H39	1.082105
C22	C24	1.388185
C22	H40	1.081424
C23	H41	1.077337

Total SCF energy

	Value	Units
Total Energy	-1413.88620811	Eh
Nuclear Repulsion	2140.65947590	Eh
Electronic Energy	-3554.54568401	Eh
One Electron Energy	-6159.39210150	Eh
Two Electron Energy	2604.84641748	Eh
Potential Energy	-2822.95960741	Eh
Kinetic Energy	1409.07339930	Eh
Virial Ratio	2.00341558

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	21.00954	-20.37159	0.63795
y	-2.62671	5.14348	2.51677
z	3.08036	-4.83650	-1.75614
μ [Debye]			7.96729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88620811	Eh
Dispersion correction	-0.02531058	Eh
Final Single Point Energy	-1413.91151869	Eh
Nuclear Repulsion	2140.6594759	Eh

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