Fluacrypyrim_CONF36_water

Title:	Fluacrypyrim_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344690
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_CONF36_water
F	-4.125023	-2.340877	0.058443
F	-4.054289	-0.697139	1.442528
F	-4.931972	-0.428304	-0.501695
O	0.690974	-1.760778	-1.041389
O	-1.234138	2.345462	-1.455815
O	2.915356	-2.407256	1.220508
O	-0.060822	1.120412	1.754672
O	0.965791	-2.831079	2.227450
N	-0.264143	0.283209	-1.354486
N	-2.504433	0.670855	-0.733724
C	2.514668	-0.073937	-0.795991
C	2.330396	0.182538	0.567964
C	1.921402	-1.241755	-1.544225
C	3.326308	0.776988	-1.542209
C	0.056248	2.941509	-1.732789
C	2.958460	1.292484	1.134645
C	1.443541	-0.635952	1.426143
C	3.952354	1.869817	-0.964849
C	3.764247	2.132494	0.383792
C	-0.360924	-0.964052	-0.960147
C	-0.065001	4.393421	-1.325417
C	0.416342	2.779690	-3.194571
C	-1.321537	1.059131	-1.176288
C	-1.548285	-1.498910	-0.443549
C	-2.589398	-0.607315	-0.386065
C	1.717154	-2.052390	1.673689
C	0.327436	-0.124960	1.979535
C	-3.936388	-1.024744	0.149625
C	3.289139	-3.778191	1.342121
C	-1.202634	1.571285	2.479120
H	1.797654	-0.970675	-2.594847
H	2.599281	-2.095314	-1.510708
H	3.458353	0.585696	-2.600760
H	0.807362	2.451286	-1.108590
H	2.816556	1.491314	2.189542
H	4.574708	2.517203	-1.568645
H	4.239483	2.985665	0.849379
H	-0.321668	4.492796	-0.270489
H	-0.817835	4.915659	-1.918020
H	0.890027	4.893831	-1.482621
H	0.492205	1.733381	-3.487389
H	1.384770	3.244231	-3.381050
H	-0.318246	3.268041	-3.837151
H	-1.614832	-2.529498	-0.128688
H	-0.308278	-0.732328	2.619359
H	3.346112	-4.087621	2.385775
H	2.598609	-4.430616	0.807595
H	4.275025	-3.859538	0.893196
H	-0.948529	1.753290	3.524556
H	-2.018585	0.849326	2.427458
H	-1.520359	2.503875	2.019866

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	1.332705
F2	C28	1.338964
F3	C28	1.330844
O4	C13	1.426948
O4	C20	1.322067
O5	C23	1.319250
O5	C15	1.448131
O6	C26	1.329282
O6	C29	1.426172
O7	C30	1.425428
O7	C27	1.323729
O8	C26	1.215547
N9	C20	1.311690
N9	C23	1.323590
N10	C25	1.327330
N10	C23	1.321312
C11	C12	1.400039
C11	C14	1.392722
C11	C13	1.508515
C12	C16	1.395554
C12	C17	1.480847
C13	H31	1.092064
C13	H32	1.090507
C14	C18	1.385479
C14	H33	1.083771
C15	C21	1.512846
C15	C22	1.514153
C15	H34	1.092756
C16	C19	1.385168
C16	H35	1.082810
C17	C26	1.463708
C17	C27	1.346494
C18	C19	1.386801
C18	H36	1.082129
C19	H37	1.081906
C20	C24	1.400990
C21	H39	1.091178
C21	H38	1.090241
C21	H40	1.089588
C22	H41	1.089156
C22	H43	1.091336
C22	H42	1.090149
C24	H44	1.079665
C24	C25	1.371919
C25	C28	1.508507
C27	H45	1.087384
C29	H46	1.090049
C29	H47	1.090050
C29	H48	1.086334
C30	H50	1.090720
C30	H49	1.091161
C30	H51	1.087009

Solvation input


CPCM Dielectric	-0.04047297Eh
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	-1560.12637354	Eh
Nuclear Repulsion	3307.44525467	Eh
Electronic Energy	-4867.57162821	Eh
One Electron Energy	-8718.86014203	Eh
Two Electron Energy	3851.28851382	Eh
Potential Energy	-3114.12974795	Eh
Kinetic Energy	1554.00337441	Eh
Virial Ratio	2.00394015
Dispersion correction	-0.034110787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.24986	-33.80125	2.44861
y	21.20432	-20.45032	0.75400
z	-6.35340	5.79652	-0.55688
μ [Debye]			6.66433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12637354	Eh
Final Single Point Energy	-1560.16048433
CPCM Dielectric	-0.04047297	Eh
Nuclear Repulsion	3307.44525467	Eh
Dispersion correction	-0.034110787	Eh

Report data

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