fenbuconazole_CONF2_octanol

Title:	fenbuconazole_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466540
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_CONF2_octanol
Cl	-0.400257	-4.985942	-0.297072
N	0.802544	3.346318	-0.599890
N	2.079459	3.014691	-0.852789
N	1.179851	3.997656	-2.570246
N	-2.491328	1.819431	-1.026564
C	-0.483627	1.596883	0.631011
C	-1.057028	1.331096	2.046633
C	0.176556	2.998725	0.661233
C	0.524737	0.540206	0.187839
C	-2.124240	0.239060	2.143108
C	-1.731516	-1.095318	1.570988
C	-1.604352	1.685638	-0.306898
C	0.361914	-0.204611	-0.972493
C	1.659254	0.327194	0.968374
C	-2.413069	-1.634627	0.486227
C	-0.656618	-1.809842	2.095995
C	1.299372	-1.164121	-1.333256
C	2.597738	-0.623912	0.605881
C	0.246902	3.942524	-1.632280
C	2.418296	-1.380093	-0.545355
C	-2.023479	-2.838104	-0.086405
C	-0.246279	-3.006731	1.534731
C	2.295951	3.419557	-2.060643
C	-0.931361	-3.507097	0.436392
H	-1.498725	2.258001	2.419659
H	-0.216124	1.105445	2.703573
H	-0.561694	3.764022	0.893485
H	0.948342	3.028782	1.427488
H	-3.042166	0.582662	1.662112
H	-2.365231	0.131061	3.203707
H	-0.504691	-0.063304	-1.605669
H	1.820713	0.898117	1.874790
H	-3.257780	-1.103545	0.063793
H	-0.114211	-1.421647	2.949971
H	1.144728	-1.747024	-2.232080
H	3.468253	-0.779608	1.230045
H	-0.761771	4.318358	-1.697321
H	3.145072	-2.132160	-0.823350
H	-2.561133	-3.236723	-0.936363
H	0.601476	-3.539145	1.945236
H	3.224840	3.324835	-2.597579
H	1.073884	4.409353	-3.490989

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	1.734077
N2	C19	1.315306
N2	C8	1.450211
N2	N3	1.343297
N3	C23	1.292167
N4	C19	1.324090
N4	C23	1.356309
N4	H42	1.014146
N5	C12	1.150020
C6	C12	1.464095
C6	C7	1.550296
C6	C8	1.549812
C6	C9	1.526357
C7	H26	1.090692
C7	H25	1.092427
C7	C10	1.529965
C8	H28	1.087982
C8	H27	1.088409
C9	C14	1.393463
C9	C13	1.388393
C10	H30	1.092982
C10	H29	1.091791
C10	C11	1.504034
C11	C16	1.393407
C11	C15	1.389991
C13	C17	1.389114
C13	H31	1.082536
C14	H32	1.083334
C14	C18	1.384470
C15	C21	1.388540
C15	H33	1.083529
C16	H34	1.083594
C16	C22	1.384174
C17	C20	1.385432
C17	H35	1.082393
C18	H36	1.082413
C18	C20	1.389012
C19	H37	1.078380
C20	H38	1.082169
C21	C24	1.383326
C21	H39	1.081849
C22	C24	1.387823
C22	H40	1.081974
C23	H41	1.077083

Solvation input


CPCM Dielectric	-0.11622341Eh
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	-1413.99028366	Eh
Nuclear Repulsion	2197.58584933	Eh
Electronic Energy	-3611.57613300	Eh
One Electron Energy	-6274.57752215	Eh
Two Electron Energy	2663.00138915	Eh
Potential Energy	-2823.03398106	Eh
Kinetic Energy	1409.04369739	Eh
Virial Ratio	2.00351060

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.60680	0.61007	2.21687
y	16.43612	-8.46602	7.97009
z	6.78964	-8.59245	-1.80281
μ [Debye]			21.52095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.99028366	Eh
Dispersion correction	-0.02810783	Eh
Final Single Point Energy	-1414.01839149	Eh
CPCM Dielectric	-0.11622341	Eh
Nuclear Repulsion	2197.58584933	Eh

Report data

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