fenbuconazole_CONF44_octanol

Title:	fenbuconazole_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209231
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_CONF44_octanol
Cl	4.923058	-0.656576	3.819345
N	-2.993047	0.816174	0.496302
N	-2.343520	1.264418	1.575975
N	-4.296866	0.343964	2.163755
N	-3.008538	-2.387911	-1.122901
C	-1.529680	-0.232413	-1.231419
C	-0.361648	-0.456338	-0.238355
C	-2.435345	0.951519	-0.824953
C	-0.987848	-0.069802	-2.650651
C	0.613609	0.715036	-0.151375
C	1.705479	0.404203	0.832328
C	-2.360783	-1.439871	-1.188132
C	-0.983454	1.153055	-3.312471
C	-0.417350	-1.174113	-3.282441
C	1.505830	0.602967	2.196239
C	2.917999	-0.133544	0.413026
C	-0.419213	1.268405	-4.577588
C	0.144370	-1.058953	-4.543146
C	-4.157230	0.270536	0.863273
C	0.147045	0.166369	-5.196674
C	2.487357	0.280770	3.120687
C	3.912761	-0.462274	1.322462
C	-3.161777	0.959512	2.549524
C	3.686622	-0.251336	2.672711
H	0.178551	-1.353286	-0.549794
H	-0.765264	-0.674982	0.752185
H	-1.873350	1.882125	-0.840877
H	-3.256466	1.051391	-1.533719
H	0.093399	1.620866	0.164181
H	1.045725	0.919412	-1.132875
H	-1.410388	2.039384	-2.863931
H	-0.405777	-2.140563	-2.791813
H	0.567476	1.017952	2.546362
H	3.098581	-0.299180	-0.642538
H	-0.425039	2.229343	-5.075220
H	0.580641	-1.929791	-5.014648
H	-4.858520	-0.149925	0.159263
H	0.586555	0.258487	-6.181240
H	2.316401	0.445201	4.176084
H	4.850500	-0.876224	0.976813
H	-2.933306	1.193605	3.577872

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	1.734290
N2	C8	1.440508
N2	N3	1.337349
N2	C19	1.337053
N3	C23	1.307788
N4	C23	1.347644
N4	C19	1.310017
N5	C12	1.150053
C6	C7	1.549393
C6	C8	1.545037
C6	C9	1.527823
C6	C12	1.466479
C7	C10	1.526699
C7	H25	1.092394
C7	H26	1.091733
C8	H28	1.089295
C8	H27	1.087253
C9	C14	1.394320
C9	C13	1.390469
C10	C11	1.502155
C10	H30	1.091712
C10	H29	1.091202
C11	C15	1.392702
C11	C16	1.391111
C13	C17	1.390034
C13	H31	1.081221
C14	C18	1.384980
C14	H32	1.083917
C15	C21	1.386294
C15	H33	1.084116
C16	C22	1.387331
C16	H34	1.083633
C17	C20	1.385063
C17	H35	1.082161
C18	C20	1.388712
C18	H36	1.082130
C19	H37	1.078993
C20	H38	1.082139
C21	C24	1.386382
C21	H39	1.081724
C22	C24	1.385210
C22	H40	1.081750
C23	H41	1.079119

Solvation input


CPCM Dielectric	-0.03149252Eh
Parameters:
Epsilon	9.8629
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	-1413.54270571	Eh
Nuclear Repulsion	2027.22910556	Eh
Electronic Energy	-3440.77181127	Eh
One Electron Energy	-5953.68919047	Eh
Two Electron Energy	2512.91737920	Eh
Potential Energy	-2822.27097177	Eh
Kinetic Energy	1408.72826606	Eh
Virial Ratio	2.00341758
Dispersion correction	-0.022100624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.06176	9.67224	0.61049
y	5.77205	-4.05241	1.71964
z	-18.75063	16.31019	-2.44044
μ [Debye]			7.74544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54270571	Eh
Final Single Point Energy	-1413.56480634
CPCM Dielectric	-0.03149252	Eh
Nuclear Repulsion	2027.22910556	Eh
Dispersion correction	-0.022100624	Eh

Report data

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