fenbuconazole_CONF19_water

Title:	fenbuconazole_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209207
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_CONF19_water
Cl	3.754482	-3.547571	1.181193
N	-3.426001	0.306487	0.275852
N	-3.868097	1.043423	1.300820
N	-4.620215	-1.064651	1.467049
N	-0.619780	-1.830790	-0.147969
C	-1.036226	0.739564	-0.389217
C	-0.713061	1.460891	0.940571
C	-2.548282	0.845066	-0.731312
C	-0.277679	1.330519	-1.571557
C	0.773325	1.677042	1.229303
C	1.569771	0.404116	1.248384
C	-0.749172	-0.690806	-0.246011
C	0.412402	0.542552	-2.485301
C	-0.299563	2.711617	-1.757728
C	1.392362	-0.527657	2.268776
C	2.460264	0.099385	0.224204
C	1.082729	1.123231	-3.554276
C	0.369783	3.291374	-2.824069
C	-3.880360	-0.943850	0.393235
C	1.067699	2.498557	-3.725528
C	2.058526	-1.741242	2.257719
C	3.139067	-1.110523	0.195120
C	-4.575319	0.179752	1.980224
C	2.922331	-2.025628	1.210554
H	-1.163925	0.903980	1.763000
H	-1.209709	2.432107	0.928916
H	-2.805977	1.892053	-0.876978
H	-2.744736	0.323494	-1.666799
H	0.839649	2.174053	2.200073
H	1.200023	2.368820	0.501305
H	0.447605	-0.533317	-2.372461
H	-0.831973	3.352203	-1.065462
H	0.712086	-0.313047	3.084776
H	2.628542	0.812357	-0.573557
H	1.620393	0.493307	-4.250403
H	0.348052	4.366005	-2.946827
H	-3.666578	-1.717474	-0.326914
H	1.595294	2.951319	-4.554470
H	1.904109	-2.455708	3.055038
H	3.825164	-1.330883	-0.611865
H	-5.088820	0.461487	2.885990

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	1.734834
N2	C8	1.440430
N2	N3	1.337566
N2	C19	1.335501
N3	C23	1.306782
N4	C23	1.346812
N4	C19	1.309601
N5	C12	1.151485
C6	C8	1.553857
C6	C7	1.546960
C6	C9	1.523991
C6	C12	1.465901
C7	C10	1.529520
C7	H26	1.090897
C7	H25	1.090788
C8	H28	1.088929
C8	H27	1.088029
C9	C14	1.393761
C9	C13	1.389975
C10	C11	1.501676
C10	H29	1.092618
C10	H30	1.091150
C11	C15	1.393153
C11	C16	1.390965
C13	C17	1.388969
C13	H31	1.082343
C14	C18	1.386083
C14	H32	1.083071
C15	C21	1.384444
C15	H33	1.083831
C16	C22	1.387623
C16	H34	1.083083
C17	C20	1.386028
C17	H35	1.081887
C18	C20	1.388623
C18	H36	1.081838
C19	H37	1.078337
C20	H38	1.081894
C21	C24	1.386935
C21	H39	1.081676
C22	C24	1.384015
C22	H40	1.081902
C23	H41	1.078643

Solvation input


CPCM Dielectric	-0.03607364Eh
Parameters:
Epsilon	78.3550
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	-1413.53158774	Eh
Nuclear Repulsion	2111.29409616	Eh
Electronic Energy	-3524.82568390	Eh
One Electron Energy	-6122.57954013	Eh
Two Electron Energy	2597.75385623	Eh
Potential Energy	-2822.28795673	Eh
Kinetic Energy	1408.75636899	Eh
Virial Ratio	2.00338967
Dispersion correction	-0.024794690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.05557	7.25388	0.19831
y	20.48218	-17.41378	3.06841
z	-6.68275	5.14723	-1.53552
μ [Debye]			8.73591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53158774	Eh
Final Single Point Energy	-1413.55638243
CPCM Dielectric	-0.03607364	Eh
Nuclear Repulsion	2111.29409616	Eh
Dispersion correction	-0.024794690	Eh

Report data

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