fenbuconazole_CONF35_water

Title:	fenbuconazole_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209199
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_CONF35_water
Cl	4.241908	-2.787250	-1.746716
N	-3.310020	0.267094	-0.176930
N	-3.621056	-0.655187	-1.093806
N	-4.121451	1.399608	-1.845239
N	-0.396467	-1.735255	-0.858893
C	-1.096283	0.015446	0.954154
C	-0.529857	-0.418291	2.327376
C	-2.642405	-0.075420	1.050802
C	-0.707233	1.432613	0.562846
C	0.960046	-0.156452	2.550432
C	1.840194	-0.800672	1.518783
C	-0.671176	-0.948484	-0.064980
C	-0.270259	1.757643	-0.715646
C	-0.874074	2.454849	1.495482
C	2.440587	-0.045633	0.517128
C	2.025635	-2.180955	1.508373
C	0.001002	3.076706	-1.055521
C	-0.603554	3.771241	1.156940
C	-3.604212	1.482801	-0.645272
C	-0.164220	4.087535	-0.122120
C	3.182267	-0.645674	-0.489910
C	2.762920	-2.799202	0.513102
C	-4.105389	0.070943	-2.065790
C	3.327266	-2.021800	-0.486776
H	-0.747843	-1.479818	2.464051
H	-1.091454	0.104796	3.104106
H	-2.947567	-1.079935	1.337577
H	-2.980042	0.606896	1.829286
H	1.205278	-0.538365	3.543798
H	1.148795	0.917738	2.578872
H	-0.132790	0.988108	-1.464504
H	-1.222862	2.234382	2.496982
H	2.325398	1.030999	0.511749
H	1.578757	-2.791544	2.284158
H	0.340363	3.309410	-2.056097
H	-0.737460	4.550524	1.895342
H	-3.446763	2.386544	-0.077781
H	0.047031	5.115034	-0.386858
H	3.635977	-0.043325	-1.265184
H	2.893359	-3.872817	0.516717
H	-4.469120	-0.378402	-2.976319

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	1.734916
N2	C8	1.438872
N2	N3	1.337164
N2	C19	1.335603
N3	C23	1.306368
N4	C23	1.346942
N4	C19	1.309343
N5	C12	1.150987
C6	C8	1.551802
C6	C7	1.547483
C6	C9	1.520804
C6	C12	1.465780
C7	C10	1.529093
C7	H25	1.092263
C7	H26	1.091934
C8	H28	1.088849
C8	H27	1.088308
C9	C14	1.393776
C9	C13	1.389652
C10	C11	1.501326
C10	H29	1.092141
C10	H30	1.091017
C11	C16	1.392723
C11	C15	1.390636
C13	C17	1.388893
C13	H31	1.082530
C14	C18	1.385886
C14	H32	1.083172
C15	C21	1.387178
C15	H33	1.082790
C16	C22	1.384335
C16	H34	1.083679
C17	C20	1.385753
C17	H35	1.081882
C18	C20	1.388903
C18	H36	1.081874
C19	H37	1.078697
C20	H38	1.081881
C21	C24	1.383748
C21	H39	1.081539
C22	C24	1.386577
C22	H40	1.081516
C23	H41	1.078552

Solvation input


CPCM Dielectric	-0.04356055Eh
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	-1413.53188404	Eh
Nuclear Repulsion	2134.51005349	Eh
Electronic Energy	-3548.04193753	Eh
One Electron Energy	-6169.36723732	Eh
Two Electron Energy	2621.32529979	Eh
Potential Energy	-2822.30834460	Eh
Kinetic Energy	1408.77646055	Eh
Virial Ratio	2.00337557
Dispersion correction	-0.025808203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.10145	9.75369	-0.34776
y	14.15826	-12.06851	2.08975
z	15.81322	-12.07804	3.73517
μ [Debye]			10.91480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53188404	Eh
Final Single Point Energy	-1413.55769225
CPCM Dielectric	-0.04356055	Eh
Nuclear Repulsion	2134.51005349	Eh
Dispersion correction	-0.025808203	Eh

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