Fluacrypyrim_CONF73_water

Title:	Fluacrypyrim_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344674
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_CONF73_water
F	-3.758679	-2.291041	-0.296366
F	-4.703653	-0.365240	-0.149869
F	-3.502170	-0.841492	-1.865984
O	0.648793	-1.322741	1.731703
O	-1.031563	2.716066	0.701293
O	2.854495	-2.883635	0.147430
O	0.641141	0.654742	-1.883453
O	1.019730	-3.352720	-1.038028
N	-0.235928	0.731718	1.272973
N	-2.294534	0.896183	0.126903
C	2.681143	0.037358	1.242451
C	2.689100	-0.171042	-0.141809
C	1.827844	-0.708119	2.238858
C	3.566677	0.962958	1.791806
C	-1.983778	3.606874	0.076510
C	3.581534	0.562665	-0.926505
C	1.763151	-1.097321	-0.834061
C	4.453242	1.676088	1.002868
C	4.460808	1.475499	-0.369885
C	-0.322506	-0.573688	1.238781
C	-1.206250	4.852705	-0.286434
C	-3.129078	3.893039	1.026268
C	-1.221270	1.410953	0.686243
C	-1.418813	-1.251925	0.676239
C	-2.372013	-0.434070	0.141093
C	1.814457	-2.540447	-0.605314
C	0.820196	-0.640446	-1.680465
C	-3.594609	-0.991857	-0.540184
C	2.993339	-4.260557	0.493095
C	-0.328701	1.028971	-2.858623
H	2.396309	-1.539026	2.658119
H	1.571519	-0.044484	3.067100
H	3.553880	1.131742	2.862525
H	-2.360177	3.135792	-0.833357
H	3.590614	0.398356	-1.996860
H	5.128899	2.388112	1.458250
H	5.144399	2.025336	-1.003204
H	-0.800796	5.344983	0.598890
H	-1.867104	5.559256	-0.787842
H	-0.384751	4.626314	-0.966863
H	-2.771189	4.365109	1.942583
H	-3.676793	2.989820	1.292596
H	-3.832895	4.577030	0.551683
H	-1.471738	-2.330132	0.669959
H	0.157675	-1.321638	-2.209002
H	2.131447	-4.621534	1.054315
H	3.138261	-4.883264	-0.389607
H	3.877869	-4.322107	1.120537
H	-0.512027	2.092568	-2.728361
H	-1.262658	0.484216	-2.722131
H	0.049072	0.850390	-3.866091

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	1.332008
F2	C28	1.332281
F3	C28	1.337498
O4	C13	1.423070
O4	C20	1.321921
O5	C23	1.318914
O5	C15	1.445893
O6	C29	1.426421
O6	C26	1.328940
O7	C27	1.323169
O7	C30	1.425341
O8	C26	1.215985
N9	C23	1.332858
N9	C20	1.308721
N10	C23	1.315198
N10	C25	1.332583
C11	C14	1.393807
C11	C12	1.399882
C11	C13	1.508868
C12	C16	1.396607
C12	C17	1.481414
C13	H31	1.090568
C13	H32	1.091833
C14	C18	1.384549
C14	H33	1.084016
C15	C21	1.512737
C15	H34	1.091537
C15	C22	1.515138
C16	H35	1.082931
C16	C19	1.384274
C17	C27	1.346959
C17	C26	1.462043
C18	H36	1.082064
C18	C19	1.387351
C19	H37	1.081994
C20	C24	1.406538
C21	H40	1.090457
C21	H39	1.089657
C21	H38	1.091114
C22	H43	1.090153
C22	H41	1.091131
C22	H42	1.089370
C24	C25	1.365232
C24	H44	1.079523
C25	C28	1.506654
C27	H45	1.087340
C29	H46	1.090014
C29	H48	1.086216
C29	H47	1.089922
C30	H51	1.090686
C30	H50	1.089800
C30	H49	1.087113

Solvation input


CPCM Dielectric	-0.04238897Eh
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	-1560.12754404	Eh
Nuclear Repulsion	3265.00242395	Eh
Electronic Energy	-4825.12996799	Eh
One Electron Energy	-8634.68120402	Eh
Two Electron Energy	3809.55123603	Eh
Potential Energy	-3114.12318042	Eh
Kinetic Energy	1553.99563638	Eh
Virial Ratio	2.00394590
Dispersion correction	-0.031161023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.34958	-21.62412	0.72546
y	23.09953	-22.01691	1.08262
z	1.99319	-1.93879	0.05440
μ [Debye]			3.31537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12754404	Eh
Final Single Point Energy	-1560.15870506
CPCM Dielectric	-0.04238897	Eh
Nuclear Repulsion	3265.00242395	Eh
Dispersion correction	-0.031161023	Eh

Report data

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