Fluacrypyrim_CONF47_water

Title:	Fluacrypyrim_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344686
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_CONF47_water
F	-3.716839	-1.056944	1.605474
F	-4.841804	-0.487934	-0.134375
F	-3.948387	-2.440816	-0.023603
O	0.755954	-1.553796	-1.371905
O	-1.323341	2.491406	-1.186387
O	1.108896	-2.988988	1.704904
O	0.053843	0.885191	1.811594
O	3.063899	-2.532735	0.724585
N	-0.285382	0.470919	-1.377855
N	-2.480549	0.699879	-0.546782
C	2.531706	0.152493	-0.972790
C	2.402465	0.212953	0.419708
C	1.941247	-0.920922	-1.852734
C	3.280723	1.127922	-1.626893
C	-0.072501	3.157224	-1.494078
C	3.022113	1.257919	1.107004
C	1.589571	-0.753657	1.193077
C	3.899270	2.153882	-0.931577
C	3.766771	2.221551	0.447602
C	-0.313411	-0.816127	-1.127638
C	-0.213410	4.568901	-0.968133
C	0.208812	3.123875	-2.981908
C	-1.349657	1.179765	-1.036409
C	-1.440992	-1.451928	-0.595078
C	-2.496953	-0.612535	-0.344044
C	2.003200	-2.155027	1.182566
C	0.488683	-0.363784	1.865673
C	-3.764362	-1.153158	0.270866
C	1.447488	-4.374317	1.752389
C	-1.010976	1.241531	2.689215
H	1.755909	-0.509440	-2.847208
H	2.647314	-1.743236	-1.970753
H	3.369631	1.088358	-2.706367
H	0.730445	2.649940	-0.953529
H	2.924704	1.305481	2.184477
H	4.473425	2.899160	-1.466137
H	4.237793	3.018719	1.007391
H	-0.415406	4.579901	0.103214
H	-1.008861	5.113002	-1.479493
H	0.719257	5.107774	-1.134173
H	0.319236	2.108577	-3.358937
H	1.142082	3.651333	-3.181975
H	-0.582211	3.621809	-3.544955
H	-1.454069	-2.513780	-0.399652
H	-0.095886	-1.057749	2.463265
H	0.600243	-4.871431	2.216110
H	1.597142	-4.783414	0.753339
H	2.338591	-4.551223	2.354525
H	-0.627157	1.447871	3.688694
H	-1.762129	0.453795	2.747185
H	-1.467279	2.142435	2.288672

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	1.338915
F2	C28	1.329520
F3	C28	1.333657
O4	C13	1.427111
O4	C20	1.321879
O5	C23	1.320450
O5	C15	1.450030
O6	C26	1.329702
O6	C29	1.426897
O7	C27	1.323612
O7	C30	1.425144
O8	C26	1.215521
N9	C20	1.311443
N9	C23	1.323529
N10	C25	1.328082
N10	C23	1.322476
C11	C14	1.392960
C11	C12	1.399789
C11	C13	1.508364
C12	C16	1.395813
C12	C17	1.480956
C13	H32	1.090257
C13	H31	1.092083
C14	C18	1.385157
C14	H33	1.083851
C15	C22	1.514558
C15	C21	1.513045
C15	H34	1.092819
C16	C19	1.384887
C16	H35	1.082912
C17	C27	1.347717
C17	C26	1.461177
C18	C19	1.387181
C18	H36	1.082057
C19	H37	1.081990
C20	C24	1.399751
C21	H38	1.090279
C21	H39	1.090998
C21	H40	1.089872
C22	H41	1.088657
C22	H43	1.091182
C22	H42	1.090519
C24	C25	1.372098
C24	H44	1.079765
C25	C28	1.508878
C27	H45	1.086473
C29	H48	1.089921
C29	H46	1.086270
C29	H47	1.089889
C30	H49	1.090345
C30	H51	1.086405
C30	H50	1.090009

Solvation input


CPCM Dielectric	-0.04202845Eh
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	-1560.12580359	Eh
Nuclear Repulsion	3311.88950264	Eh
Electronic Energy	-4872.01530624	Eh
One Electron Energy	-8727.69025551	Eh
Two Electron Energy	3855.67494927	Eh
Potential Energy	-3114.12207707	Eh
Kinetic Energy	1553.99627347	Eh
Virial Ratio	2.00394437
Dispersion correction	-0.033888545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.14686	-29.64904	0.49782
y	21.83923	-21.41543	0.42381
z	-3.88967	4.36510	0.47543
μ [Debye]			2.05472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12580359	Eh
Final Single Point Energy	-1560.15969214
CPCM Dielectric	-0.04202845	Eh
Nuclear Repulsion	3311.88950264	Eh
Dispersion correction	-0.033888545	Eh

Report data

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