fenbuconazole_CONF86_water

Title:	fenbuconazole_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209185
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_CONF86_water
Cl	5.182204	-0.571788	3.769557
N	-3.350316	0.848953	0.412711
N	-2.914013	1.474364	1.511658
N	-4.581296	0.061457	2.021382
N	-2.475445	-2.347784	-0.968968
C	-1.534365	0.085502	-1.144327
C	-0.431904	0.218978	-0.070301
C	-2.727182	1.039929	-0.871078
C	-1.001620	0.396013	-2.538524
C	0.787432	-0.641430	-0.358620
C	1.858416	-0.593606	0.700382
C	-2.051301	-1.282546	-1.075456
C	-1.077358	-0.508896	-3.590492
C	-0.411684	1.639631	-2.762191
C	1.780439	0.208295	1.834087
C	2.993595	-1.389727	0.541275
C	-0.569148	-0.180871	-4.841523
C	0.094185	1.966490	-4.010314
C	-4.336885	0.009129	0.735800
C	0.018527	1.055628	-5.055992
C	2.796843	0.220939	2.782192
C	4.016428	-1.391342	1.473507
C	-3.682553	0.972335	2.441318
C	3.907910	-0.579894	2.593780
H	-0.852329	-0.049733	0.899689
H	-0.149955	1.271893	-0.007692
H	-2.379735	2.069125	-0.925289
H	-3.483628	0.907027	-1.642562
H	1.232733	-0.344415	-1.311503
H	0.483987	-1.684963	-0.488624
H	-1.528629	-1.483253	-3.452959
H	-0.331577	2.365524	-1.962404
H	0.922691	0.844888	2.006300
H	3.082468	-2.025981	-0.331219
H	-0.634033	-0.900375	-5.646868
H	0.550233	2.935452	-4.163882
H	-4.855823	-0.596066	0.009153
H	0.416115	1.309350	-6.029651
H	2.711737	0.852798	3.655848
H	4.885489	-2.018398	1.327418
H	-3.593953	1.280344	3.471273

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	1.733881
N2	C8	1.439751
N2	N3	1.337604
N2	C19	1.335294
N3	C23	1.306505
N4	C23	1.346768
N4	C19	1.309655
N5	C12	1.151508
C6	C8	1.551905
C6	C7	1.544917
C6	C9	1.524474
C6	C12	1.464077
C7	C10	1.519938
C7	H26	1.091808
C7	H25	1.090799
C8	H28	1.088605
C8	H27	1.087613
C9	C14	1.394502
C9	C13	1.389688
C10	C11	1.506910
C10	H30	1.094505
C10	H29	1.092930
C11	C16	1.395620
C11	C15	1.390832
C13	C17	1.389589
C13	H31	1.082558
C14	C18	1.385840
C14	H32	1.083050
C15	C21	1.390014
C15	H33	1.081961
C16	C22	1.383924
C16	H34	1.083496
C17	C20	1.385745
C17	H35	1.081886
C18	C20	1.388825
C18	H36	1.081873
C19	H37	1.078691
C20	H38	1.081879
C21	C24	1.382499
C21	H39	1.081556
C22	C24	1.387529
C22	H40	1.081577
C23	H41	1.078669

Solvation input


CPCM Dielectric	-0.03542211Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1413.53311025	Eh
Nuclear Repulsion	2008.52131091	Eh
Electronic Energy	-3422.05442116	Eh
One Electron Energy	-5916.28262709	Eh
Two Electron Energy	2494.22820593	Eh
Potential Energy	-2822.27246679	Eh
Kinetic Energy	1408.73935654	Eh
Virial Ratio	2.00340287
Dispersion correction	-0.021146575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.28082	10.60382	0.32300
y	5.20973	-3.48978	1.71995
z	-18.81579	16.14408	-2.67171
μ [Debye]			8.11810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53311025	Eh
Final Single Point Energy	-1413.55425683
CPCM Dielectric	-0.03542211	Eh
Nuclear Repulsion	2008.52131091	Eh
Dispersion correction	-0.021146575	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License