picoxystrobin_CONF126_water

Title:	picoxystrobin_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/230238
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H16F3NO4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
picoxystrobin_CONF126_water
F	-3.457008	0.018693	1.181315
F	-4.248950	1.556608	-0.096464
F	-4.585626	-0.517195	-0.568260
O	0.346014	-1.736063	-0.853535
O	0.580368	-1.613756	2.812337
O	0.175381	1.818282	0.750762
O	2.525409	-2.086786	1.821194
N	-1.576038	-0.654844	-0.602022
C	2.520153	-0.578013	-1.017585
C	2.389964	0.186161	0.148751
C	1.685635	-1.798690	-1.319329
C	3.484006	-0.223111	-1.958284
C	3.225415	1.289400	0.326185
C	1.394371	-0.113805	1.204552
C	4.316477	0.867149	-1.763486
C	4.182542	1.632359	-0.614446
C	-0.455421	-0.754658	-1.288513
C	1.564667	-1.354260	1.956809
C	0.375714	0.725070	1.471616
C	-0.151375	0.084611	-2.364139
C	-2.418300	0.319189	-0.911785
C	-2.211459	1.232772	-1.924929
C	-1.047910	1.086301	-2.671159
C	-3.679347	0.348370	-0.091660
C	0.691272	-2.795958	3.604186
C	-0.811344	2.727675	1.231515
H	1.705526	-2.000697	-2.394535
H	2.104844	-2.678076	-0.829350
H	3.571774	-0.807174	-2.866959
H	3.129351	1.879407	1.229088
H	5.055971	1.123000	-2.510748
H	4.819212	2.491478	-0.449077
H	-0.333396	0.532602	2.271719
H	0.747490	-0.032218	-2.950955
H	-2.915689	2.021219	-2.145358
H	-0.841246	1.757949	-3.493029
H	0.691471	-3.692905	2.984828
H	1.587219	-2.784016	4.224841
H	-0.185397	-2.807515	4.245650
H	-1.043462	3.407582	0.416402
H	-0.426171	3.298923	2.077213
H	-1.720584	2.208199	1.535587

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.333637
F2	C24	1.335781
F3	C24	1.340780
O4	C11	1.419673
O4	C17	1.339649
O5	C25	1.427209
O5	C18	1.329703
O6	C26	1.425393
O6	C19	1.324717
O7	C18	1.215735
N8	C21	1.324424
N8	C17	1.317959
C9	C11	1.509146
C9	C10	1.400447
C9	C12	1.392797
C10	C14	1.481857
C10	C13	1.395205
C11	H27	1.094199
C11	H28	1.090475
C12	C15	1.385504
C12	H29	1.083754
C13	C16	1.385099
C13	H30	1.082853
C14	C18	1.460692
C14	C19	1.346364
C15	C16	1.387003
C15	H31	1.081994
C16	H32	1.082026
C17	C20	1.397780
C19	H33	1.086299
C20	C23	1.378920
C20	H34	1.079796
C21	C24	1.504558
C21	C22	1.379811
C22	C23	1.390021
C22	H35	1.079897
C23	H36	1.081338
C25	H37	1.090008
C25	H38	1.089989
C25	H39	1.086351
C26	H41	1.090820
C26	H42	1.090428
C26	H40	1.086536

Solvation input


CPCM Dielectric	-0.04517070Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1350.88205752	Eh
Nuclear Repulsion	2536.65668311	Eh
Electronic Energy	-3887.53874062	Eh
One Electron Energy	-6897.57762266	Eh
Two Electron Energy	3010.03888204	Eh
Potential Energy	-2696.50722405	Eh
Kinetic Energy	1345.62516653	Eh
Virial Ratio	2.00390665
Dispersion correction	-0.025042215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.41662	-26.42356	-0.00695
y	2.91966	-0.72033	2.19933
z	0.73408	-1.90863	-1.17455
μ [Debye]			6.33753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1350.88205752	Eh
CPCM Dielectric	-0.0451707	Eh
Nuclear Repulsion	2536.65668311	Eh
Dispersion correction	-0.025042215	Eh

Report data

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