fenbuconazole_CONF25_octanol

Title:	fenbuconazole_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466503
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_CONF25_octanol
Cl	-4.670053	-1.569631	-2.444505
N	1.394359	2.437607	1.675964
N	2.439196	2.768211	0.907819
N	1.137982	4.505444	1.015257
N	-1.468025	1.168180	0.241234
C	0.686007	0.077563	1.241046
C	0.334699	-1.191500	2.056059
C	1.191558	1.126646	2.262508
C	1.744342	-0.176740	0.173951
C	0.009697	-2.439277	1.236878
C	-1.163240	-2.273696	0.312578
C	-0.531026	0.642943	0.651413
C	1.551781	0.149011	-1.163989
C	2.963459	-0.732424	0.563224
C	-2.451862	-2.121693	0.820534
C	-0.989128	-2.233081	-1.066594
C	2.556495	-0.079143	-2.096215
C	3.967128	-0.952619	-0.366890
C	0.619325	3.513412	1.716752
C	3.766575	-0.626781	-1.702021
C	-3.534000	-1.907170	-0.016355
C	-2.059847	-2.016946	-1.922355
C	2.265623	4.019055	0.524603
C	-3.324974	-1.847572	-1.386771
H	-0.498584	-0.948028	2.719337
H	1.184811	-1.414213	2.704820
H	0.465155	1.263779	3.061905
H	2.127656	0.795495	2.709556
H	-0.193289	-3.239845	1.952297
H	0.887890	-2.752395	0.669619
H	0.618382	0.580924	-1.502050
H	3.141645	-0.999827	1.598084
H	3.200143	2.121689	0.713702
H	-0.000374	-2.367448	-1.487764
H	2.386259	0.176252	-3.134048
H	4.906669	-1.383783	-0.046551
H	-0.305918	3.531130	2.271911
H	4.549047	-0.801596	-2.428904
H	-4.527375	-1.787878	0.395329
H	-1.903560	-1.983193	-2.992344
H	2.972364	4.538517	-0.102964
H	-2.619386	-2.162628	1.890655

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	1.733577
N2	N3	1.338294
N2	C8	1.450442
N2	C19	1.326536
N3	C23	1.319694
N3	H33	1.017208
N4	C23	1.322456
N4	C19	1.321071
N5	C12	1.149821
C6	C9	1.524282
C6	C8	1.549045
C6	C12	1.465773
C6	C7	1.548607
C7	H25	1.092509
C7	C10	1.527623
C7	H26	1.092329
C8	H28	1.088941
C8	H27	1.088808
C9	C13	1.390423
C9	C14	1.395193
C10	C11	1.502507
C10	H29	1.092674
C10	H30	1.091352
C11	C15	1.393439
C11	C16	1.390712
C13	C17	1.389442
C13	H31	1.082621
C14	H32	1.083600
C14	C18	1.385983
C15	H42	1.083928
C15	C21	1.384712
C16	H34	1.083085
C16	C22	1.387617
C17	C20	1.385493
C17	H35	1.082268
C18	H36	1.082246
C18	C20	1.388872
C19	H37	1.079162
C20	H38	1.082211
C21	C24	1.387546
C21	H39	1.081900
C22	C24	1.384227
C22	H40	1.081869
C23	H41	1.078501

Solvation input


CPCM Dielectric	-0.12047573Eh
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	-1413.97942637	Eh
Nuclear Repulsion	2143.54112659	Eh
Electronic Energy	-3557.52055296	Eh
One Electron Energy	-6164.34252531	Eh
Two Electron Energy	2606.82197235	Eh
Potential Energy	-2822.99206716	Eh
Kinetic Energy	1409.01264079	Eh
Virial Ratio	2.00352501

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	22.06448	-15.78030	6.28418
y	-3.36440	5.94726	2.58286
z	11.81850	-7.95644	3.86206
μ [Debye]			19.86470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.97942637	Eh
Dispersion correction	-0.02611241	Eh
Final Single Point Energy	-1414.00553878	Eh
CPCM Dielectric	-0.12047573	Eh
Nuclear Repulsion	2143.54112659	Eh

Report data

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