Fluacrypyrim_CONF60_water

Title:	Fluacrypyrim_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344675
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_CONF60_water
F	-3.863658	-2.280400	0.501330
F	-3.702702	-0.953086	2.184796
F	-4.906370	-0.402484	0.486945
O	-0.036602	2.070246	0.753525
O	-1.073095	-0.501410	-2.859494
O	0.300674	-1.666609	2.395989
O	2.676045	1.566729	2.670611
O	0.701350	-1.894661	0.211809
N	-0.582428	0.868345	-1.103415
N	-2.355512	-0.684923	-1.051043
C	2.095903	1.597257	-0.459762
C	2.399979	0.371034	0.142298
C	1.095772	2.598720	0.064746
C	2.772682	1.965737	-1.621818
C	0.192189	-0.160158	-3.480021
C	3.353989	-0.454718	-0.455130
C	1.733219	-0.114065	1.374625
C	3.729408	1.145236	-2.194663
C	4.018391	-0.079660	-1.610233
C	-0.805079	1.180573	0.151577
C	0.103031	1.177290	-4.183740
C	0.508715	-1.293182	-4.431156
C	-1.333972	-0.082835	-1.634861
C	-1.834342	0.592898	0.898869
C	-2.582043	-0.326087	0.206934
C	0.878665	-1.297250	1.255556
C	1.902414	0.498651	2.560607
C	-3.767285	-0.999838	0.853232
C	-0.546897	-2.813268	2.362808
C	2.772542	2.151238	3.968693
H	1.564598	3.256158	0.797107
H	0.756237	3.229208	-0.759821
H	2.530322	2.909816	-2.095669
H	0.957723	-0.120695	-2.701065
H	3.587074	-1.405959	0.007056
H	4.236108	1.456090	-3.098961
H	4.755767	-0.738580	-2.049366
H	-0.656594	1.159620	-4.967139
H	1.061137	1.401347	-4.653717
H	-0.124874	1.990403	-3.496324
H	-0.236782	-1.375453	-5.223668
H	0.571039	-2.248397	-3.909360
H	1.475074	-1.109548	-4.900327
H	-2.006990	0.859645	1.930570
H	1.418456	0.148498	3.467835
H	-0.996245	-2.881273	3.349504
H	-1.333992	-2.719916	1.616025
H	0.024068	-3.721119	2.166705
H	3.149747	1.431206	4.695841
H	1.805709	2.531848	4.299363
H	3.473421	2.977490	3.888924

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	1.331526
F2	C28	1.333949
F3	C28	1.337353
O4	C20	1.320764
O4	C13	1.426875
O5	C23	1.320223
O5	C15	1.449983
O6	C29	1.426290
O6	C26	1.330822
O7	C30	1.426877
O7	C27	1.323403
O8	C26	1.215627
N9	C20	1.312275
N9	C23	1.323630
N10	C23	1.321702
N10	C25	1.327624
C11	C13	1.509403
C11	C14	1.394339
C11	C12	1.399486
C12	C17	1.482741
C12	C16	1.396038
C13	H31	1.090126
C13	H32	1.092113
C14	H33	1.083770
C14	C18	1.384449
C15	C21	1.513914
C15	C22	1.512809
C15	H34	1.092873
C16	H35	1.082961
C16	C19	1.384327
C17	C27	1.345586
C17	C26	1.464366
C18	C19	1.387602
C18	H36	1.082188
C19	H37	1.082006
C20	C24	1.401139
C21	H40	1.088868
C21	H38	1.091355
C21	H39	1.090434
C22	H41	1.091151
C22	H42	1.090225
C22	H43	1.089813
C24	H44	1.079522
C24	C25	1.371993
C25	C28	1.508788
C27	H45	1.086225
C29	H47	1.088999
C29	H48	1.090253
C29	H46	1.086327
C30	H51	1.086410
C30	H49	1.090630
C30	H50	1.090400

Solvation input


CPCM Dielectric	-0.04696821Eh
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	-1560.12531765	Eh
Nuclear Repulsion	3299.36241957	Eh
Electronic Energy	-4859.48773722	Eh
One Electron Energy	-8704.14535055	Eh
Two Electron Energy	3844.65761333	Eh
Potential Energy	-3114.11049505	Eh
Kinetic Energy	1553.98517740	Eh
Virial Ratio	2.00395122
Dispersion correction	-0.033441877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.39463	-33.90717	2.48746
y	9.89063	-7.46052	2.43011
z	-13.59403	15.84817	2.25414
μ [Debye]			10.53362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12531765	Eh
Final Single Point Energy	-1560.15875953
CPCM Dielectric	-0.04696821	Eh
Nuclear Repulsion	3299.36241957	Eh
Dispersion correction	-0.033441877	Eh

Report data

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