fenbuconazole_CONF13_water

Title:	fenbuconazole_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465524
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_CONF13_water
Cl	-1.953784	-4.457628	-1.963440
N	2.070795	2.776572	0.641231
N	1.633097	4.047629	0.716775
N	2.611709	3.673710	-1.191965
N	-1.519034	2.855909	1.691110
C	0.403247	1.103263	1.415218
C	0.213442	0.076642	2.558155
C	1.756392	1.812167	1.673898
C	0.414180	0.506270	0.013558
C	-1.139312	-0.635982	2.614765
C	-1.387425	-1.605108	1.493230
C	-0.665830	2.096359	1.546440
C	-0.223995	1.132064	-1.051317
C	1.150652	-0.650913	-0.230748
C	-2.184698	-1.259927	0.406692
C	-0.790651	-2.862617	1.500381
C	-0.160360	0.592534	-2.329824
C	1.206885	-1.193749	-1.504017
C	2.651315	2.536055	-0.514525
C	0.546163	-0.576969	-2.559147
C	-2.363444	-2.125935	-0.661514
C	-0.962069	-3.747359	0.446490
C	1.977095	4.581503	-0.410283
C	-1.744579	-3.365534	-0.631656
H	0.355525	0.612601	3.499003
H	1.021897	-0.653617	2.500793
H	1.755528	2.333041	2.628671
H	2.548907	1.065177	1.686963
H	-1.947022	0.098051	2.656977
H	-1.167033	-1.171720	3.565745
H	-0.791886	2.041789	-0.900451
H	1.681679	-1.146281	0.571330
H	-2.665443	-0.289498	0.381277
H	-0.170590	-3.160020	2.337873
H	-0.671001	1.090146	-3.143571
H	1.768186	-2.103650	-1.670857
H	3.093819	1.608248	-0.840187
H	0.587288	-1.005021	-3.552019
H	-2.976937	-1.833374	-1.502931
H	-0.489596	-4.720146	0.467427
H	1.799202	5.603126	-0.700186
H	2.991712	3.823599	-2.120408

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	1.734960
N2	C8	1.447525
N2	N3	1.346429
N2	C19	1.315532
N3	C23	1.293683
N4	C23	1.355673
N4	C19	1.324671
N4	H42	1.014335
N5	C12	1.151435
C6	C9	1.523539
C6	C8	1.549342
C6	C12	1.465054
C6	C7	1.547993
C7	H25	1.092078
C7	C10	1.530026
C7	H26	1.090948
C8	H27	1.087613
C8	H28	1.089149
C9	C14	1.393251
C9	C13	1.390268
C10	H30	1.091855
C10	H29	1.092237
C10	C11	1.502866
C11	C16	1.391948
C11	C15	1.391172
C13	C17	1.389144
C13	H31	1.082987
C14	C18	1.385297
C14	H32	1.081993
C15	C21	1.386717
C15	H33	1.083279
C16	C22	1.386665
C16	H34	1.083659
C17	H35	1.081922
C17	C20	1.385461
C18	H36	1.082042
C18	C20	1.389342
C19	H37	1.078282
C20	H38	1.081996
C21	H39	1.081641
C21	C24	1.385818
C22	H40	1.081658
C22	C24	1.385825
C23	H41	1.076756

Solvation input


CPCM Dielectric	-0.13515107Eh
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	-1413.98726803	Eh
Nuclear Repulsion	2187.56877220	Eh
Electronic Energy	-3601.55604023	Eh
One Electron Energy	-6253.29393378	Eh
Two Electron Energy	2651.73789355	Eh
Potential Energy	-2823.02005440	Eh
Kinetic Energy	1409.03278638	Eh
Virial Ratio	2.00351623

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.46207	-2.82591	6.63616
y	8.66026	-4.12411	4.53615
z	7.79512	-8.68978	-0.89465
μ [Debye]			20.55806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98726803	Eh
Dispersion correction	-0.02819618	Eh
Final Single Point Energy	-1414.0154642	Eh
CPCM Dielectric	-0.13515107	Eh
Nuclear Repulsion	2187.5687722	Eh

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