fenbuconazole_CONF97_water

Title:	fenbuconazole_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466564
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_CONF97_water
Cl	-4.833831	-4.317578	2.710904
N	1.323681	3.054230	-0.823635
N	1.093688	3.584756	-2.039597
N	3.020598	4.232023	-1.260622
N	0.386049	0.405836	-3.269539
C	0.779386	0.635847	-0.694035
C	-0.172537	-0.369990	-0.000468
C	0.418869	2.075556	-0.254674
C	2.238308	0.364492	-0.338909
C	-1.638499	-0.296967	-0.431007
C	-2.457548	-1.293917	0.339883
C	0.575904	0.516550	-2.139644
C	3.244337	0.368626	-1.299679
C	2.590357	0.211608	1.001774
C	-2.408201	-2.649567	0.022841
C	-3.256396	-0.894633	1.406238
C	4.574772	0.217406	-0.929743
C	3.918147	0.061248	1.368907
C	2.492332	3.428669	-0.350322
C	4.916603	0.064280	0.404036
C	-3.132573	-3.584227	0.745709
C	-3.991858	-1.814265	2.140823
C	2.138654	4.305274	-2.287203
C	-3.921030	-3.155454	1.802506
H	-0.107904	-0.201892	1.075291
H	0.213616	-1.372691	-0.191839
H	-0.588080	2.354547	-0.553849
H	0.486781	2.141752	0.829518
H	-1.726658	-0.504652	-1.499695
H	-2.040461	0.703847	-0.265158
H	3.009515	0.495148	-2.348946
H	1.834038	0.226192	1.775978
H	-1.797187	-2.986904	-0.806008
H	-3.312934	0.154281	1.670763
H	5.342373	0.224298	-1.692228
H	4.171582	-0.052926	2.414391
H	2.925656	3.159548	0.599447
H	5.953156	-0.048449	0.692231
H	-3.084266	-4.632444	0.483489
H	-4.610577	-1.483131	2.963981
H	2.298900	4.892240	-3.175037
H	3.917025	4.701223	-1.191899

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	1.734625
N2	C19	1.315285
N2	N3	1.346447
N2	C8	1.449208
N3	C23	1.293216
N4	H42	1.014127
N4	C23	1.355382
N4	C19	1.324043
N5	C12	1.151071
C6	C12	1.464726
C6	C9	1.525844
C6	C8	1.547828
C6	C7	1.548838
C7	H25	1.090730
C7	C10	1.529621
C7	H26	1.091396
C8	H28	1.088332
C8	H27	1.086871
C9	C13	1.391111
C9	C14	1.394540
C10	H30	1.091196
C10	H29	1.092245
C10	C11	1.503004
C11	C16	1.390935
C11	C15	1.393104
C13	H31	1.082640
C13	C17	1.389164
C14	C18	1.385793
C14	H32	1.082415
C15	C21	1.385945
C15	H33	1.083570
C16	H34	1.083232
C16	C22	1.387891
C17	H35	1.081962
C17	C20	1.385374
C18	H36	1.081805
C18	C20	1.388488
C19	H37	1.078080
C20	H38	1.081761
C21	C24	1.386481
C21	H39	1.081597
C22	C24	1.385014
C22	H40	1.081689
C23	H41	1.076316

Solvation input


CPCM Dielectric	-0.13770528Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.98836568	Eh
Nuclear Repulsion	2029.12815903	Eh
Electronic Energy	-3443.11652470	Eh
One Electron Energy	-5936.32010123	Eh
Two Electron Energy	2493.20357652	Eh
Potential Energy	-2823.00893536	Eh
Kinetic Energy	1409.02056968	Eh
Virial Ratio	2.00352571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.32354	-12.22463	6.09891
y	13.56232	-5.87862	7.68370
z	-2.92073	3.33381	0.41308
μ [Debye]			24.95711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98836568	Eh
Dispersion correction	-0.02258146	Eh
Final Single Point Energy	-1414.01094714	Eh
CPCM Dielectric	-0.13770528	Eh
Nuclear Repulsion	2029.12815903	Eh

Report data

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