fenbuconazole_CONF71_water

Title:	fenbuconazole_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209189
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_CONF71_water
Cl	3.775246	-2.930388	2.317734
N	-3.340167	0.538130	0.309429
N	-3.742882	-0.653378	0.761748
N	-4.385811	0.976865	2.163810
N	-0.557682	-1.700547	0.466402
C	-1.021657	0.607867	-0.670819
C	-0.567044	1.756470	0.260303
C	-2.558209	0.672618	-0.892324
C	-0.376160	0.691305	-2.049494
C	0.941284	1.992780	0.344721
C	1.705613	0.801526	0.846111
C	-0.726851	-0.682883	-0.043735
C	-0.452351	1.891548	-2.754428
C	0.258401	-0.393884	-2.643126
C	1.586409	0.395217	2.173130
C	2.504403	0.047736	-0.006547
C	0.099727	2.003567	-4.021062
C	0.812808	-0.281136	-3.911629
C	-3.728338	1.494714	1.157344
C	0.736685	0.916562	-4.604828
C	2.219150	-0.746080	2.634519
C	3.146742	-1.099438	0.435941
C	-4.362356	-0.337175	1.867657
C	2.988383	-1.491227	1.753627
H	-0.959890	1.576208	1.263408
H	-1.039022	2.677301	-0.089264
H	-2.799417	1.632647	-1.345593
H	-2.867598	-0.106306	-1.585642
H	1.091298	2.840284	1.017155
H	1.326671	2.300606	-0.628288
H	-0.937977	2.757046	-2.320629
H	0.335802	-1.340247	-2.123800
H	0.981522	0.972758	2.862335
H	2.624632	0.349913	-1.039429
H	0.032423	2.944550	-4.550583
H	1.305991	-1.136468	-4.354047
H	-3.525790	2.541684	0.995223
H	1.170546	1.004148	-5.591996
H	2.113048	-1.049990	3.667053
H	3.759112	-1.677374	-0.242809
H	-4.825665	-1.088446	2.487483

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	1.734519
N2	C8	1.440054
N2	N3	1.336586
N2	C19	1.335923
N3	C23	1.306433
N4	C23	1.347204
N4	C19	1.308974
N5	C12	1.150868
C6	C8	1.553785
C6	C7	1.546916
C6	C9	1.524589
C6	C12	1.464985
C7	C10	1.529059
C7	H25	1.092265
C7	H26	1.092195
C8	H27	1.088710
C8	H28	1.087720
C9	C13	1.394030
C9	C14	1.390216
C10	C11	1.501558
C10	H29	1.092216
C10	H30	1.090883
C11	C15	1.392938
C11	C16	1.390428
C13	C17	1.386254
C13	H31	1.083098
C14	C18	1.388949
C14	H32	1.082263
C15	C21	1.384124
C15	H33	1.083718
C16	C22	1.387229
C16	H34	1.082872
C17	C20	1.388553
C17	H35	1.081837
C18	C20	1.385929
C18	H36	1.081922
C19	H37	1.078636
C20	H38	1.081854
C21	C24	1.386699
C21	H39	1.081548
C22	C24	1.383789
C22	H40	1.081531
C23	H41	1.078540

Solvation input


CPCM Dielectric	-0.04376829Eh
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	-1413.53097921	Eh
Nuclear Repulsion	2106.59253166	Eh
Electronic Energy	-3520.12351087	Eh
One Electron Energy	-6113.29849365	Eh
Two Electron Energy	2593.17498278	Eh
Potential Energy	-2822.29360051	Eh
Kinetic Energy	1408.76262130	Eh
Virial Ratio	2.00338478
Dispersion correction	-0.024569582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.28338	7.36618	0.08280
y	18.24591	-14.78055	3.46537
z	-13.98604	11.49021	-2.49584
μ [Debye]			10.85703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53097921	Eh
Final Single Point Energy	-1413.55554879
CPCM Dielectric	-0.04376829	Eh
Nuclear Repulsion	2106.59253166	Eh
Dispersion correction	-0.024569582	Eh

Report data

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