fenbuconazole_CONF17_water

Title:	fenbuconazole_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466509
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_CONF17_water
Cl	1.154170	-4.835946	-2.050355
N	-1.078421	3.435728	0.377725
N	-2.075679	3.076474	-0.440011
N	-2.926521	4.358449	1.099498
N	-0.315009	1.651395	3.353996
C	0.452569	1.522766	0.858388
C	1.971787	1.223987	0.865720
C	0.281996	2.947372	0.277662
C	-0.370962	0.523810	0.054821
C	2.387625	-0.114866	1.476732
C	2.100462	-1.317915	0.621462
C	0.008980	1.568844	2.252399
C	-1.488807	-0.112828	0.579125
C	-0.004544	0.264984	-1.265214
C	2.819442	-1.537969	-0.550732
C	1.107118	-2.227516	0.964845
C	-2.216330	-1.010354	-0.191951
C	-0.727128	-0.633972	-2.031993
C	-1.629365	4.205208	1.305564
C	-1.834299	-1.280043	-1.495639
C	2.541341	-2.617045	-1.374901
C	0.809590	-3.312102	0.152702
C	-3.175347	3.647043	0.011203
C	1.528671	-3.493151	-1.017068
H	2.454916	2.025666	1.427882
H	2.340721	1.304568	-0.158478
H	0.901436	3.660911	0.818039
H	0.585877	2.960984	-0.767352
H	1.929348	-0.239654	2.460488
H	3.463452	-0.053728	1.653145
H	-1.805807	0.072428	1.597531
H	0.853802	0.757081	-1.705459
H	-1.930203	2.469245	-1.244197
H	0.539492	-2.083286	1.875928
H	-3.079957	-1.502134	0.235684
H	-0.420661	-0.833169	-3.050392
H	-1.051637	4.643171	2.104257
H	-2.394601	-1.986215	-2.093906
H	3.108011	-2.769585	-2.283664
H	0.023458	-4.001119	0.430540
H	-4.130142	3.527045	-0.474823
H	3.607037	-0.850628	-0.836609

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	1.735232
N2	C8	1.448875
N2	N3	1.338760
N2	C19	1.325339
N3	H33	1.018138
N3	C23	1.318489
N4	C19	1.322331
N4	C23	1.323782
N5	C12	1.151217
C6	C8	1.547850
C6	C7	1.548337
C6	C9	1.523757
C6	C12	1.463612
C7	H25	1.091847
C7	C10	1.529308
C7	H26	1.091598
C8	H27	1.088509
C8	H28	1.088386
C9	C13	1.389165
C9	C14	1.394183
C10	H29	1.092413
C10	H30	1.091908
C10	C11	1.503754
C11	C15	1.392622
C11	C16	1.389971
C13	C17	1.389029
C13	H31	1.082571
C14	C18	1.384991
C14	H32	1.082928
C15	C21	1.386001
C15	H42	1.083729
C16	H34	1.083085
C16	C22	1.387237
C17	H35	1.081929
C17	C20	1.385021
C18	H36	1.082006
C18	C20	1.389572
C19	H37	1.078653
C20	H38	1.081915
C21	H39	1.081773
C21	C24	1.386040
C22	C24	1.384998
C22	H40	1.081639
C23	H41	1.078079

Solvation input


CPCM Dielectric	-0.13558895Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1413.97586048	Eh
Nuclear Repulsion	2173.88055447	Eh
Electronic Energy	-3587.85641495	Eh
One Electron Energy	-6224.25311203	Eh
Two Electron Energy	2636.39669708	Eh
Potential Energy	-2822.99651088	Eh
Kinetic Energy	1409.02065040	Eh
Virial Ratio	2.00351678

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.58654	-3.77425	-1.18771
y	13.68120	-7.54558	6.13562
z	2.45498	-4.31897	-1.86399
μ [Debye]			16.57653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.97586048	Eh
Dispersion correction	-0.02796928	Eh
Final Single Point Energy	-1414.00382976	Eh
CPCM Dielectric	-0.13558895	Eh
Nuclear Repulsion	2173.88055447	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License