Fluacrypyrim_CONF54_water

Title:	Fluacrypyrim_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344680
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF54_water
F	-3.041936	-3.315507	-0.354976
F	-3.728545	-1.879240	1.090629
F	-4.455463	-1.799795	-0.929421
O	1.064327	-0.917100	-1.744976
O	-1.782304	2.340569	-0.540201
O	0.012759	-0.591828	2.068383
O	2.232824	2.410905	0.579375
O	1.561804	-2.116971	1.553834
N	-0.426102	0.739350	-1.222790
N	-2.555488	0.189718	-0.371100
C	3.295977	-0.281539	-1.106784
C	3.220611	-0.225901	0.290684
C	2.112162	0.042788	-1.971521
C	4.498848	-0.632465	-1.710839
C	-2.988988	2.866578	0.055175
C	4.348206	-0.537509	1.043666
C	1.960303	0.134733	0.984258
C	5.621648	-0.928131	-0.951204
C	5.544547	-0.884473	0.432092
C	-0.132211	-0.531083	-1.338381
C	-4.054402	3.039296	-1.006896
C	-2.591770	4.177047	0.699391
C	-1.613381	1.043511	-0.708334
C	-1.057321	-1.547243	-1.031963
C	-2.255629	-1.096015	-0.556486
C	1.183520	-0.962354	1.556327
C	1.534965	1.407319	1.085832
C	-3.372413	-2.036802	-0.186039
C	-0.788545	-1.603608	2.675960
C	1.659206	3.710368	0.724789
H	1.748541	1.052061	-1.792185
H	2.382950	-0.031881	-3.024828
H	4.556252	-0.677536	-2.791671
H	-3.335088	2.173240	0.823425
H	4.289547	-0.498788	2.124245
H	6.548595	-1.198532	-1.439469
H	6.411066	-1.119847	1.035863
H	-3.727530	3.735337	-1.780825
H	-4.959374	3.443429	-0.553057
H	-4.317136	2.093547	-1.480186
H	-2.228323	4.892198	-0.040144
H	-1.818329	4.033859	1.455027
H	-3.459071	4.616378	1.191442
H	-0.809674	-2.590698	-1.155275
H	0.611334	1.665030	1.596546
H	-1.029193	-2.403642	1.976870
H	-0.293857	-2.027044	3.550262
H	-1.702441	-1.108860	2.990124
H	1.464569	3.938207	1.773297
H	0.733460	3.792007	0.154138
H	2.384166	4.418945	0.334280

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	C28	1.331481
F2	C28	1.334742
F3	C28	1.334836
O4	C20	1.321375
O4	C13	1.438981
O5	C23	1.318773
O5	C15	1.444730
O6	C26	1.330478
O6	C29	1.426512
O7	C27	1.323137
O7	C30	1.427861
O8	C26	1.215008
N9	C20	1.309096
N9	C23	1.329214
N10	C25	1.333189
N10	C23	1.315392
C11	C12	1.400604
C11	C13	1.501458
C11	C14	1.391018
C12	C17	1.483064
C12	C16	1.391241
C13	H32	1.090118
C13	H31	1.087664
C14	H33	1.083293
C14	C18	1.387495
C15	C22	1.513316
C15	H34	1.091197
C15	C21	1.514243
C16	H35	1.082862
C16	C19	1.387674
C17	C27	1.345624
C17	C26	1.460909
C18	C19	1.386131
C18	H36	1.082012
C19	H37	1.082033
C20	C24	1.407942
C21	H38	1.091002
C21	H39	1.090077
C21	H40	1.089713
C22	H41	1.091076
C22	H42	1.090733
C22	H43	1.089650
C24	C25	1.365880
C24	H44	1.079506
C25	C28	1.506492
C27	H45	1.086434
C29	H46	1.089354
C29	H47	1.090146
C29	H48	1.085671
C30	H49	1.090488
C30	H50	1.090556
C30	H51	1.086345

Solvation input


CPCM Dielectric	-0.04291151Eh
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	-1560.12951441	Eh
Nuclear Repulsion	3237.95266055	Eh
Electronic Energy	-4798.08217496	Eh
One Electron Energy	-8580.21089981	Eh
Two Electron Energy	3782.12872485	Eh
Potential Energy	-3114.13617352	Eh
Kinetic Energy	1554.00665911	Eh
Virial Ratio	2.00394004
Dispersion correction	-0.031230105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.00454	-14.22360	-0.21906
y	33.41635	-30.51153	2.90482
z	4.94531	-4.70360	0.24171
μ [Debye]			7.42987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12951441	Eh
Final Single Point Energy	-1560.16074451
CPCM Dielectric	-0.04291151	Eh
Nuclear Repulsion	3237.95266055	Eh
Dispersion correction	-0.031230105	Eh

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