fenbuconazole_CONF9_water

Title:	fenbuconazole_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209184
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_CONF9_water
Cl	5.056518	0.723830	-0.437345
N	-3.443886	0.680482	0.476288
N	-4.373348	0.209152	-0.361256
N	-4.001417	2.389111	-0.745421
N	-2.392717	-2.564715	-1.115428
C	-1.502093	-0.869124	0.664457
C	-0.792974	-1.730923	1.736649
C	-2.711010	-0.187535	1.356584
C	-0.634028	0.207590	0.026430
C	0.355045	-2.621550	1.255250
C	1.577904	-1.863513	0.822086
C	-2.008418	-1.793519	-0.351856
C	0.167075	1.005914	0.838302
C	-0.684693	0.477041	-1.335595
C	1.851254	-1.641354	-0.522933
C	2.431841	-1.306689	1.769566
C	0.932662	2.022476	0.292955
C	0.075417	1.502490	-1.881760
C	-3.223236	1.971952	0.221544
C	0.893697	2.272676	-1.072062
C	2.918834	-0.851909	-0.920100
C	3.509470	-0.520169	1.394258
C	-4.676021	1.268121	-1.064366
C	3.733787	-0.288875	0.047028
H	-1.551639	-2.370822	2.192488
H	-0.440999	-1.071312	2.532053
H	-3.392979	-0.932377	1.762493
H	-2.335691	0.406940	2.188248
H	0.011708	-3.275999	0.450751
H	0.610428	-3.278835	2.088943
H	0.212554	0.837076	1.906233
H	-1.308600	-0.113603	-1.994787
H	1.210199	-2.072240	-1.282301
H	2.249007	-1.473976	2.824585
H	1.564776	2.617801	0.938158
H	0.026943	1.692468	-2.945944
H	-2.510180	2.565615	0.771347
H	1.494893	3.064938	-1.498094
H	3.103090	-0.673493	-1.970511
H	4.158244	-0.089034	2.144596
H	-5.426880	1.233449	-1.837879

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	1.734879
N2	C8	1.437178
N2	N3	1.336986
N2	C19	1.334719
N3	C23	1.306671
N4	C23	1.346638
N4	C19	1.309431
N5	C12	1.151291
C6	C8	1.550833
C6	C7	1.547625
C6	C9	1.523131
C6	C12	1.464160
C7	C10	1.530656
C7	H25	1.092169
C7	H26	1.091623
C8	H28	1.089004
C8	H27	1.088409
C9	C13	1.392201
C9	C14	1.389346
C10	C11	1.502543
C10	H29	1.092430
C10	H30	1.091919
C11	C16	1.391754
C11	C15	1.390378
C13	C17	1.384531
C13	H31	1.082151
C14	C18	1.388384
C14	H32	1.082892
C15	C21	1.385890
C15	H33	1.083169
C16	C22	1.385913
C16	H34	1.083734
C17	C20	1.388305
C17	H35	1.081789
C18	C20	1.385056
C18	H36	1.082095
C19	H37	1.078503
C20	H38	1.081951
C21	C24	1.384374
C21	H39	1.081270
C22	C24	1.385223
C22	H40	1.081569
C23	H41	1.078570

Solvation input


CPCM Dielectric	-0.04084790Eh
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	-1413.53168064	Eh
Nuclear Repulsion	2172.83662815	Eh
Electronic Energy	-3586.36830879	Eh
One Electron Energy	-6245.25166008	Eh
Two Electron Energy	2658.88335129	Eh
Potential Energy	-2822.31783540	Eh
Kinetic Energy	1408.78615476	Eh
Virial Ratio	2.00336852
Dispersion correction	-0.027951467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.24045	10.30057	1.06012
y	-3.60287	3.92387	0.32100
z	8.00070	-5.06721	2.93349
μ [Debye]			7.97017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53168064	Eh
Final Single Point Energy	-1413.55963211
CPCM Dielectric	-0.0408479	Eh
Nuclear Repulsion	2172.83662815	Eh
Dispersion correction	-0.027951467	Eh

Report data

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