fenbuconazole_CONF3_water

Title:	fenbuconazole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466557
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_CONF3_water
Cl	-2.044482	-4.216848	-1.909779
N	1.738830	3.002529	0.478337
N	2.494957	2.684473	-0.589219
N	1.498711	4.598696	-0.883463
N	-1.784641	2.566057	1.300433
C	0.383026	1.102732	1.352831
C	0.305404	0.194785	2.606383
C	1.559751	2.083599	1.585192
C	0.595231	0.352649	0.040828
C	-0.983773	-0.608357	2.783600
C	-1.296492	-1.545183	1.652203
C	-0.840278	1.907355	1.303774
C	-0.160299	0.616266	-1.094985
C	1.633890	-0.571337	-0.044808
C	-2.339576	-1.282235	0.772003
C	-0.516430	-2.677944	1.432887
C	0.102864	-0.045539	-2.288027
C	1.896637	-1.231823	-1.233547
C	1.129191	4.155869	0.308298
C	1.128728	-0.974146	-2.361705
C	-2.584007	-2.100264	-0.322099
C	-0.743417	-3.507859	0.347893
C	2.337306	3.671860	-1.409265
C	-1.773407	-3.202680	-0.529396
H	0.425755	0.830454	3.486119
H	1.166803	-0.473286	2.591100
H	1.392094	2.675366	2.483354
H	2.483821	1.523607	1.709725
H	-1.823771	0.070582	2.943964
H	-0.870760	-1.174122	3.711153
H	-0.970435	1.334017	-1.068487
H	2.251414	-0.785850	0.818223
H	-2.965350	-0.411313	0.924825
H	0.297652	-2.909878	2.109182
H	-0.501483	0.169222	-3.159463
H	2.703880	-1.951109	-1.276675
H	0.479453	4.656280	1.008228
H	1.332500	-1.490883	-3.290298
H	-3.389993	-1.869989	-1.005662
H	-0.119480	-4.376418	0.185739
H	2.803448	3.763300	-2.375488
H	1.208156	5.474347	-1.305343

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	1.734207
N2	C8	1.449700
N2	N3	1.346315
N2	C19	1.315586
N3	C23	1.293160
N4	C23	1.355999
N4	H42	1.014480
N4	C19	1.323985
N5	C12	1.151400
C6	C8	1.549443
C6	C9	1.526109
C6	C12	1.465025
C6	C7	1.549770
C7	C10	1.529189
C7	H25	1.092014
C7	H26	1.090211
C8	H27	1.088573
C8	H28	1.087660
C9	C14	1.392802
C9	C13	1.389385
C10	H30	1.092345
C10	H29	1.091912
C10	C11	1.501831
C11	C16	1.392747
C11	C15	1.389935
C13	C17	1.389457
C13	H31	1.082677
C14	C18	1.385055
C14	H32	1.082670
C15	C21	1.387796
C15	H33	1.083260
C16	C22	1.384736
C16	H34	1.083466
C17	H35	1.082016
C17	C20	1.385690
C18	H36	1.082069
C18	C20	1.388820
C19	H37	1.078180
C20	H38	1.082047
C21	H39	1.081618
C21	C24	1.383967
C22	C24	1.386957
C22	H40	1.081659
C23	H41	1.076678

Solvation input


CPCM Dielectric	-0.13218132Eh
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	-1413.98530338	Eh
Nuclear Repulsion	2193.53561464	Eh
Electronic Energy	-3607.52091802	Eh
One Electron Energy	-6266.45069382	Eh
Two Electron Energy	2658.92977579	Eh
Potential Energy	-2823.02355578	Eh
Kinetic Energy	1409.03825240	Eh
Virial Ratio	2.00351094

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.91393	-4.72727	4.18666
y	10.85855	-3.30292	7.55563
z	10.34522	-9.48585	0.85937
μ [Debye]			22.06452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98530338	Eh
Dispersion correction	-0.027884	Eh
Final Single Point Energy	-1414.01318739	Eh
CPCM Dielectric	-0.13218132	Eh
Nuclear Repulsion	2193.53561464	Eh

Report data

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