fenbuconazole_CONF107_octanol

Title:	fenbuconazole_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437674
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF107_octanol
Cl	6.295004	-1.861121	2.650393
N	-3.691407	0.895582	0.368777
N	-4.582106	-0.099561	0.385721
N	-5.383419	1.649175	-0.758621
N	-2.150350	-2.333042	-0.575871
C	-1.365819	0.098105	-0.019899
C	-0.022887	-0.047587	0.730191
C	-2.388048	0.736398	0.952745
C	-1.261905	0.952643	-1.276171
C	1.093450	-0.614154	-0.134776
C	2.372840	-0.915494	0.602281
C	-1.824947	-1.254487	-0.347811
C	-1.841112	0.572624	-2.480778
C	-0.633525	2.194604	-1.196262
C	2.696175	-0.344923	1.829281
C	3.295815	-1.787900	0.025999
C	-1.788086	1.412309	-3.586378
C	-0.580801	3.031768	-2.298833
C	-4.180024	1.929602	-0.324145
C	-1.158919	2.643329	-3.500114
C	3.897833	-0.629853	2.464634
C	4.500201	-2.082429	0.642072
C	-5.579289	0.397158	-0.298203
C	4.792827	-1.497264	1.864520
H	-0.188498	-0.686538	1.601011
H	0.251088	0.935525	1.117333
H	-2.485948	0.131010	1.852862
H	-2.017959	1.716810	1.250027
H	1.315528	0.083999	-0.947021
H	0.754784	-1.533507	-0.620382
H	-2.344664	-0.381029	-2.577025
H	-0.176886	2.525434	-0.271505
H	2.014572	0.337186	2.320219
H	3.071580	-2.252115	-0.926972
H	-2.245224	1.097590	-4.515282
H	-0.086013	3.990705	-2.217634
H	-3.636159	2.849080	-0.473934
H	-1.117563	3.297312	-4.361192
H	4.124814	-0.175913	3.419721
H	5.197838	-2.763489	0.173864
H	-6.485654	-0.162208	-0.468561

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	1.733933
N2	C19	1.337193
N2	C8	1.437047
N2	N3	1.335643
N3	C23	1.307232
N4	C19	1.309797
N4	C23	1.348294
N5	C12	1.149426
C6	C8	1.548679
C6	C12	1.465548
C6	C9	1.522909
C6	C7	1.545098
C7	C10	1.521635
C7	H26	1.091536
C7	H25	1.092709
C8	H27	1.089169
C8	H28	1.089289
C9	C14	1.394171
C9	C13	1.389595
C10	H29	1.093836
C10	C11	1.506950
C10	H30	1.093489
C11	C16	1.394660
C11	C15	1.391268
C13	H31	1.082720
C13	C17	1.389329
C14	C18	1.385383
C14	H32	1.083117
C15	H33	1.082070
C15	C21	1.388827
C16	C22	1.384500
C16	H34	1.083481
C17	C20	1.385172
C17	H35	1.082075
C18	H36	1.082113
C18	C20	1.388590
C19	H37	1.078733
C20	H38	1.082063
C21	C24	1.383312
C21	H39	1.081560
C22	C24	1.386516
C22	H40	1.081554
C23	H41	1.078615

Solvation input


CPCM Dielectric	-0.03689775Eh
Parameters:
Epsilon	9.8629
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	-1413.54295583	Eh
Nuclear Repulsion	2008.39594000	Eh
Electronic Energy	-3421.93889583	Eh
One Electron Energy	-5916.02158094	Eh
Two Electron Energy	2494.08268511	Eh
Potential Energy	-2822.28433467	Eh
Kinetic Energy	1408.74137884	Eh
Virial Ratio	2.00340842
Dispersion correction	-0.021978662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.25149	13.45865	1.20716
y	10.85345	-8.35704	2.49641
z	-9.02378	9.23921	0.21543
μ [Debye]			7.06954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54295583	Eh
Final Single Point Energy	-1413.5649345
CPCM Dielectric	-0.03689775	Eh
Nuclear Repulsion	2008.39594	Eh
Dispersion correction	-0.021978662	Eh

Report data

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