fenbuconazole_CONF5_octanol

Title:	fenbuconazole_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465517
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_CONF5_octanol
Cl	-0.372535	-5.089570	-0.058593
N	1.032776	3.320286	-0.386969
N	2.254428	2.840926	-0.673423
N	1.537166	4.136015	-2.265967
N	-2.371086	2.255462	-1.111818
C	-0.499227	1.617687	0.597045
C	-1.176567	1.291812	1.951352
C	0.328518	2.911547	0.812387
C	0.407419	0.516608	0.052537
C	-2.299610	0.253513	1.921255
C	-1.880219	-1.110545	1.451733
C	-1.552381	1.949201	-0.364639
C	0.335422	0.083111	-1.265611
C	1.395416	-0.013553	0.878286
C	-1.077534	-1.919740	2.251461
C	-2.245274	-1.579652	0.195533
C	1.223987	-0.869915	-1.746777
C	2.279529	-0.966649	0.400231
C	0.587253	4.105200	-1.344107
C	2.197024	-1.400993	-0.915994
C	-0.616977	-3.145607	1.800580
C	-1.795845	-2.804867	-0.275265
C	2.550086	3.349071	-1.824501
C	-0.972858	-3.572956	0.530247
H	-1.593649	2.220903	2.347156
H	-0.399178	0.984411	2.652018
H	-0.316865	3.733261	1.118258
H	1.070520	2.749117	1.591227
H	-3.126869	0.619243	1.309014
H	-2.686430	0.188376	2.940959
H	-0.418372	0.473479	-1.937936
H	1.489650	0.313044	1.906513
H	-0.788617	-1.584166	3.240852
H	-2.875952	-0.971928	-0.442649
H	1.146654	-1.198714	-2.775026
H	3.035100	-1.371872	1.060834
H	-0.356494	4.626346	-1.366653
H	2.886884	-2.146771	-1.289050
H	0.016553	-3.756129	2.430247
H	-2.077891	-3.146240	-1.262290
H	3.465321	3.183610	-2.367656
H	1.506797	4.658572	-3.134989

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	1.734139
N2	C19	1.315558
N2	C8	1.449656
N2	N3	1.343233
N3	C23	1.292519
N4	C19	1.324051
N4	C23	1.356532
N4	H42	1.014489
N5	C12	1.149935
C6	C12	1.464196
C6	C7	1.548913
C6	C9	1.526719
C6	C8	1.551002
C7	H26	1.090762
C7	H25	1.092624
C7	C10	1.529770
C8	H27	1.088710
C8	H28	1.087907
C9	C13	1.389467
C9	C14	1.392505
C10	H30	1.092552
C10	H29	1.092225
C10	C11	1.502330
C11	C15	1.392359
C11	C16	1.389736
C13	C17	1.389002
C13	H31	1.082873
C14	C18	1.385130
C14	H32	1.082957
C15	H33	1.083964
C15	C21	1.384975
C16	H34	1.083679
C16	C22	1.387368
C17	C20	1.385296
C17	H35	1.082305
C18	H36	1.082354
C18	C20	1.388492
C19	H37	1.078313
C20	H38	1.082249
C21	C24	1.386732
C21	H39	1.081932
C22	C24	1.384239
C22	H40	1.081806
C23	H41	1.077056

Solvation input


CPCM Dielectric	-0.11734893Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1413.99054790	Eh
Nuclear Repulsion	2189.61811697	Eh
Electronic Energy	-3603.60866487	Eh
One Electron Energy	-6258.61913158	Eh
Two Electron Energy	2655.01046671	Eh
Potential Energy	-2823.03804572	Eh
Kinetic Energy	1409.04749782	Eh
Virial Ratio	2.00350808

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.07455	1.64071	2.71526
y	16.37414	-8.38024	7.99391
z	5.55759	-6.91216	-1.35456
μ [Debye]			21.73350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.9905479	Eh
Dispersion correction	-0.02774905	Eh
Final Single Point Energy	-1414.01829694	Eh
CPCM Dielectric	-0.11734893	Eh
Nuclear Repulsion	2189.61811697	Eh

Report data

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