fenbuconazole_CONF40_water

Title:	fenbuconazole_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465482
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_CONF40_water
Cl	4.598674	-1.393548	2.603737
N	-1.383466	2.503609	-1.585778
N	-2.554430	2.725035	-0.976429
N	-1.280775	4.445147	-0.580299
N	1.409885	1.225143	0.008337
C	-0.607002	0.152028	-1.263478
C	-0.146635	-1.048699	-2.124929
C	-1.031466	1.265056	-2.253087
C	-1.759637	-0.203450	-0.332855
C	0.165374	-2.330349	-1.354233
C	1.279574	-2.172545	-0.359254
C	0.532243	0.697544	-0.518642
C	-1.717467	0.033654	1.036234
C	-2.911706	-0.764250	-0.885165
C	1.031092	-2.188898	1.009029
C	2.585956	-1.951567	-0.791283
C	-2.806522	-0.282447	1.839505
C	-3.999528	-1.072742	-0.083910
C	-0.629873	3.560632	-1.316618
C	-3.950468	-0.833071	1.283573
C	2.044289	-1.954562	1.928558
C	3.611559	-1.717833	0.109418
C	-2.471711	3.901053	-0.386446
C	3.326319	-1.708927	1.467364
H	0.723719	-0.737549	-2.707461
H	-0.939093	-1.258239	-2.845499
H	-0.216643	1.504440	-2.933502
H	-1.880449	0.934506	-2.848650
H	0.434132	-3.086622	-2.094988
H	-0.732937	-2.694271	-0.853206
H	-0.839444	0.467448	1.498006
H	-2.973445	-0.958022	-1.949428
H	-3.332078	2.072552	-1.038843
H	2.809492	-1.946822	-1.851689
H	-2.754845	-0.092014	2.903411
H	-4.886798	-1.502317	-0.530641
H	0.378721	3.654465	-1.687854
H	-4.799766	-1.073945	1.909265
H	1.829507	-1.959991	2.988726
H	4.618459	-1.540122	-0.243964
H	-3.292134	4.327801	0.167734
H	0.026830	-2.373487	1.370173

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	1.734847
N2	C19	1.325763
N2	C8	1.450248
N2	N3	1.338466
N3	H33	1.017038
N3	C23	1.318310
N4	C19	1.322197
N4	C23	1.323611
N5	C12	1.151661
C6	C12	1.466372
C6	C7	1.547831
C6	C8	1.548653
C6	C9	1.523480
C7	H25	1.092554
C7	C10	1.527727
C7	H26	1.091383
C8	H28	1.088453
C8	H27	1.088212
C9	C14	1.395280
C9	C13	1.390108
C10	C11	1.502108
C10	H29	1.092199
C10	H30	1.091068
C11	C16	1.393598
C11	C15	1.390758
C13	H31	1.082744
C13	C17	1.389678
C14	H32	1.083520
C14	C18	1.385833
C15	H42	1.083070
C15	C21	1.388170
C16	C22	1.384830
C16	H34	1.083721
C17	H35	1.082050
C17	C20	1.385951
C18	C20	1.389194
C18	H36	1.082290
C19	H37	1.078834
C20	H38	1.082043
C21	C24	1.384427
C21	H39	1.081719
C22	C24	1.387609
C22	H40	1.081808
C23	H41	1.078111

Solvation input


CPCM Dielectric	-0.13728992Eh
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	-1413.97663804	Eh
Nuclear Repulsion	2147.70019132	Eh
Electronic Energy	-3561.67682936	Eh
One Electron Energy	-6172.57166837	Eh
Two Electron Energy	2610.89483901	Eh
Potential Energy	-2822.98169429	Eh
Kinetic Energy	1409.00505625	Eh
Virial Ratio	2.00352843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-21.23447	14.91110	-6.32337
y	-3.64122	6.21351	2.57228
z	-13.66909	9.16830	-4.50079
μ [Debye]			20.78356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.97663804	Eh
Dispersion correction	-0.02621603	Eh
Final Single Point Energy	-1414.00285407	Eh
CPCM Dielectric	-0.13728992	Eh
Nuclear Repulsion	2147.70019132	Eh

Report data

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