fenbuconazole_CONF7_octanol

Title:	fenbuconazole_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465520
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_CONF7_octanol
Cl	-0.160673	-5.263148	0.982097
N	0.202099	3.676873	-1.067250
N	-0.520081	4.509199	-0.297054
N	-0.747415	5.007931	-2.400665
N	-1.272559	0.910842	-2.405366
C	0.132980	1.298106	-0.238599
C	-0.851532	1.495634	0.941771
C	0.969063	2.582006	-0.501110
C	1.139748	0.176527	0.018073
C	-1.985394	0.473899	1.049623
C	-1.563647	-0.968947	1.057386
C	-0.642941	1.040251	-1.452232
C	1.264088	-0.922817	-0.822856
C	1.981745	0.275390	1.124105
C	-1.947623	-1.827084	0.033631
C	-0.763189	-1.478316	2.077968
C	2.191971	-1.918509	-0.548590
C	2.914812	-0.714112	1.391409
C	0.071162	3.968961	-2.343148
C	3.018934	-1.820220	0.559636
C	-1.530039	-3.150804	0.003389
C	-0.329962	-2.793045	2.063443
C	-1.094597	5.316926	-1.127173
C	-0.714180	-3.620256	1.017260
H	-1.312535	2.480820	0.864319
H	-0.259844	1.511170	1.857964
H	1.405694	2.935602	0.430466
H	1.773967	2.362785	-1.199197
H	-2.699329	0.636788	0.239506
H	-2.525387	0.705029	1.971638
H	0.631448	-1.030065	-1.694523
H	1.912571	1.119060	1.800068
H	-2.575165	-1.459042	-0.769245
H	-0.457207	-0.838336	2.897240
H	2.262397	-2.774720	-1.206841
H	3.556976	-0.621074	2.257643
H	0.543370	3.465888	-3.171783
H	3.739718	-2.598479	0.773868
H	-1.834455	-3.798503	-0.807872
H	0.301512	-3.166931	2.858500
H	-1.753583	6.126503	-0.861881
H	-1.051291	5.478158	-3.246731

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	1.733984
N2	C8	1.451717
N2	C19	1.315437
N2	N3	1.344438
N3	C23	1.292899
N4	H42	1.014535
N4	C23	1.355653
N4	C19	1.323947
N5	C12	1.149622
C6	C9	1.528856
C6	C8	1.554460
C6	C7	1.549695
C6	C12	1.463369
C7	H26	1.090755
C7	H25	1.090465
C7	C10	1.530104
C8	H27	1.087893
C8	H28	1.087775
C9	C14	1.393571
C9	C13	1.389669
C10	H29	1.092028
C10	C11	1.503242
C10	H30	1.093218
C11	C16	1.393477
C11	C15	1.389932
C13	C17	1.388377
C13	H31	1.082376
C14	H32	1.083277
C14	C18	1.386066
C15	H33	1.083455
C15	C21	1.388354
C16	H34	1.083700
C16	C22	1.384344
C17	C20	1.386252
C17	H35	1.082290
C18	H36	1.082309
C18	C20	1.387863
C19	H37	1.078285
C20	H38	1.082179
C21	H39	1.081817
C21	C24	1.383454
C22	C24	1.387948
C22	H40	1.081973
C23	H41	1.077060

Solvation input


CPCM Dielectric	-0.11574742Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1413.98967562	Eh
Nuclear Repulsion	2157.74716884	Eh
Electronic Energy	-3571.73684446	Eh
One Electron Energy	-6195.00669511	Eh
Two Electron Energy	2623.26985065	Eh
Potential Energy	-2823.02170249	Eh
Kinetic Energy	1409.03202687	Eh
Virial Ratio	2.00351848

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.20191	-1.77820	0.42371
y	17.46183	-8.33294	9.12889
z	1.31297	-4.02445	-2.71148
μ [Debye]			24.22966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98967562	Eh
Dispersion correction	-0.02701671	Eh
Final Single Point Energy	-1414.01669233	Eh
CPCM Dielectric	-0.11574742	Eh
Nuclear Repulsion	2157.74716884	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License