Fluacrypyrim_CONF164_water

Title:	Fluacrypyrim_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344699
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_CONF164_water
F	-5.403231	-1.723153	-1.534686
F	-4.370130	-3.560259	-1.112469
F	-5.151114	-2.371256	0.501166
O	0.232979	-1.787841	-1.071467
O	-2.426265	1.617927	0.420291
O	4.510734	-0.515089	-1.039408
O	2.165711	3.146787	0.572459
O	4.470630	1.326554	-2.302488
N	-1.053575	-0.045852	-0.338221
N	-3.392413	-0.299075	-0.145087
C	1.802535	-0.717105	0.480508
C	2.659561	0.351813	0.777268
C	1.399124	-0.977890	-0.946905
C	1.353877	-1.537187	1.511133
C	-1.278679	2.414577	0.802974
C	3.011042	0.590281	2.105153
C	3.197661	1.235705	-0.284010
C	1.710987	-1.286783	2.827644
C	2.536600	-0.214332	3.128764
C	-0.951036	-1.281496	-0.769807
C	-0.765084	1.958238	2.154426
C	-1.759195	3.848685	0.819680
C	-2.269405	0.387687	-0.032813
C	-2.062870	-2.118642	-0.931826
C	-3.258267	-1.542384	-0.595242
C	4.106720	0.720729	-1.313829
C	2.939572	2.557555	-0.320058
C	-4.552443	-2.309270	-0.690226
C	5.341522	-1.168857	-1.997579
C	2.010384	4.559893	0.444447
H	1.264838	-0.040825	-1.491588
H	2.166637	-1.553891	-1.464298
H	0.708088	-2.379681	1.299455
H	-0.500268	2.300943	0.046815
H	3.676484	1.412287	2.336689
H	1.342538	-1.931204	3.614966
H	2.818423	-0.009724	4.153135
H	0.073993	2.582400	2.462005
H	-0.416652	0.925342	2.137369
H	-1.542221	2.047621	2.915820
H	-2.131839	4.158215	-0.156860
H	-0.929376	4.504754	1.080029
H	-2.547769	4.000136	1.558060
H	-1.957603	-3.131847	-1.288210
H	3.370847	3.189157	-1.092811
H	5.522441	-2.164373	-1.602754
H	4.846395	-1.252170	-2.964942
H	6.294187	-0.654029	-2.120174
H	1.453756	4.810765	-0.458939
H	2.980046	5.058871	0.426576
H	1.455105	4.895346	1.315562

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	1.334349
F2	C28	1.332854
F3	C28	1.334790
O4	C20	1.322602
O4	C13	1.425283
O5	C23	1.320378
O5	C15	1.448465
O6	C29	1.426784
O6	C26	1.328827
O7	C30	1.427369
O7	C27	1.320092
O8	C26	1.215278
N9	C20	1.312858
N9	C23	1.326451
N10	C25	1.329079
N10	C23	1.321134
C11	C12	1.401837
C11	C13	1.506073
C11	C14	1.391408
C12	C16	1.394161
C12	C17	1.482271
C13	H32	1.090206
C13	H31	1.092155
C14	C18	1.386878
C14	H33	1.082427
C15	C22	1.512561
C15	H34	1.091152
C15	C21	1.516063
C16	H35	1.082643
C16	C19	1.385741
C17	C27	1.347292
C17	C26	1.467009
C18	H36	1.082085
C18	C19	1.386528
C19	H37	1.081954
C20	C24	1.401156
C21	H38	1.090061
C21	H39	1.090216
C21	H40	1.091628
C22	H42	1.089407
C22	H41	1.090093
C22	H43	1.090867
C24	H44	1.079201
C24	C25	1.369064
C25	C28	1.507325
C27	H45	1.087229
C29	H48	1.089793
C29	H46	1.086126
C29	H47	1.089900
C30	H50	1.090662
C30	H51	1.086142
C30	H49	1.090357

Solvation input


CPCM Dielectric	-0.04470695Eh
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	-1560.13052335	Eh
Nuclear Repulsion	3120.79302945	Eh
Electronic Energy	-4680.92355281	Eh
One Electron Energy	-8344.99915748	Eh
Two Electron Energy	3664.07560468	Eh
Potential Energy	-3114.10057745	Eh
Kinetic Energy	1553.97005410	Eh
Virial Ratio	2.00396434
Dispersion correction	-0.029827710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.84301	-37.27157	2.57145
y	32.13790	-30.89937	1.23853
z	12.19285	-11.59433	0.59852
μ [Debye]			7.41252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13052335	Eh
Final Single Point Energy	-1560.16035106
CPCM Dielectric	-0.04470695	Eh
Nuclear Repulsion	3120.79302945	Eh
Dispersion correction	-0.029827710	Eh

Report data

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