fenbuconazole_CONF6_octanol

Title:	fenbuconazole_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465519
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_CONF6_octanol
Cl	-0.238803	-5.290282	0.869899
N	0.252878	3.705189	-0.959834
N	-0.447899	4.518048	-0.150001
N	-0.666323	5.119967	-2.228071
N	-1.293860	1.014428	-2.382676
C	0.142054	1.298684	-0.218475
C	-0.820309	1.474791	0.983194
C	1.002598	2.572443	-0.446828
C	1.128227	0.147423	-0.017742
C	-1.971676	0.471587	1.074038
C	-1.573602	-0.977463	1.044690
C	-0.653687	1.102652	-1.431281
C	1.988310	0.187656	1.078070
C	1.219308	-0.920369	-0.902230
C	-1.977150	-1.806895	0.005049
C	-0.775108	-1.521386	2.048607
C	2.907071	-0.828066	1.292032
C	2.133141	-1.942351	-0.681582
C	0.127172	4.059968	-2.220673
C	2.979323	-1.901751	0.415656
C	-1.581314	-3.136478	-0.055955
C	-0.362749	-2.841994	2.003154
C	-1.004073	5.377208	-0.940566
C	-0.766938	-3.640268	0.942543
H	-1.262595	2.470848	0.946267
H	-0.215537	1.446680	1.890357
H	1.460956	2.880910	0.490448
H	1.791740	2.362342	-1.165496
H	-2.689494	0.666754	0.274366
H	-2.499871	0.689199	2.006313
H	1.944841	1.005740	1.786985
H	0.572239	-0.982450	-1.767580
H	-2.603202	-1.411608	-0.786060
H	-0.454620	-0.904526	2.879575
H	3.563672	-0.780878	2.151155
H	2.178271	-2.772868	-1.374236
H	0.586686	3.585590	-3.072768
H	3.689766	-2.700114	0.587053
H	-1.901315	-3.761807	-0.879016
H	0.266375	-3.243249	2.786335
H	-1.643612	6.188759	-0.636636
H	-0.957131	5.639311	-3.049882

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	1.733998
N2	C8	1.452022
N2	C19	1.315821
N2	N3	1.344492
N3	C23	1.293243
N4	H42	1.014722
N4	C23	1.355698
N4	C19	1.324117
N5	C12	1.150112
C6	C8	1.554073
C6	C9	1.529128
C6	C7	1.549569
C6	C12	1.463739
C7	H25	1.090463
C7	C10	1.529809
C7	H26	1.090635
C8	H27	1.087994
C8	H28	1.087829
C9	C13	1.393616
C9	C14	1.389530
C10	H29	1.092167
C10	C11	1.503020
C10	H30	1.093381
C11	C16	1.393303
C11	C15	1.389842
C13	H31	1.083380
C13	C17	1.386215
C14	C18	1.388605
C14	H32	1.082304
C15	H33	1.083534
C15	C21	1.388596
C16	H34	1.083391
C16	C22	1.384237
C17	C20	1.387824
C17	H35	1.082333
C18	C20	1.386219
C18	H36	1.082388
C19	H37	1.078079
C20	H38	1.082354
C21	H39	1.082066
C21	C24	1.383478
C22	C24	1.387626
C22	H40	1.081746
C23	H41	1.077032

Solvation input


CPCM Dielectric	-0.11602259Eh
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	-1413.98979037	Eh
Nuclear Repulsion	2156.49072591	Eh
Electronic Energy	-3570.48051628	Eh
One Electron Energy	-6192.52122452	Eh
Two Electron Energy	2622.04070824	Eh
Potential Energy	-2823.01510130	Eh
Kinetic Energy	1409.02531093	Eh
Virial Ratio	2.00352334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.53441	-1.93749	0.59692
y	17.37352	-8.12280	9.25072
z	1.60898	-4.04265	-2.43368
μ [Debye]			24.36085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98979037	Eh
Dispersion correction	-0.02695908	Eh
Final Single Point Energy	-1414.01674945	Eh
CPCM Dielectric	-0.11602259	Eh
Nuclear Repulsion	2156.49072591	Eh

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