Fluacrypyrim_CONF137_water

Title:	Fluacrypyrim_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344705
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_CONF137_water
F	-3.664159	-2.817466	0.879677
F	-4.598148	-2.365653	-1.001568
F	-2.975994	-3.775210	-0.917332
O	0.710831	-0.659717	-1.944536
O	-2.449507	1.814053	0.246720
O	0.850188	-1.187458	1.574273
O	2.872516	2.856387	0.551684
O	-0.073816	0.660802	2.424814
N	-0.858701	0.630428	-0.890307
N	-2.872337	-0.331427	-0.127307
C	2.859421	-0.112069	-1.062887
C	2.919767	0.061997	0.324536
C	1.701663	0.386791	-1.876723
C	3.877139	-0.810206	-1.707491
C	-1.636369	3.007808	0.165046
C	3.997274	-0.471456	1.027992
C	1.883861	0.817334	1.071423
C	4.945044	-1.337918	-0.998943
C	5.002824	-1.169517	0.376865
C	-0.461619	-0.533096	-1.351992
C	-1.914504	3.803500	1.420287
C	-1.974628	3.766106	-1.100884
C	-2.033388	0.677660	-0.279412
C	-1.258410	-1.684097	-1.257093
C	-2.457794	-1.491350	-0.626313
C	0.794566	0.127230	1.760491
C	1.927231	2.158473	1.159134
C	-3.426236	-2.625438	-0.419295
C	-0.132447	-1.992107	2.224921
C	2.776282	4.275826	0.663012
H	1.269569	1.299860	-1.474999
H	2.008842	0.576458	-2.904455
H	3.830852	-0.938374	-2.782359
H	-0.585769	2.719248	0.146833
H	4.048698	-0.332641	2.100664
H	5.727086	-1.875935	-1.518073
H	5.831169	-1.575412	0.942614
H	-1.672194	3.231574	2.316337
H	-2.957797	4.117642	1.477887
H	-1.294984	4.700229	1.422181
H	-3.019129	4.080981	-1.107605
H	-1.787506	3.169967	-1.993978
H	-1.354127	4.659937	-1.166371
H	-0.923911	-2.634211	-1.644429
H	1.190473	2.714326	1.734536
H	0.052933	-3.011075	1.897578
H	-0.028667	-1.939915	3.308916
H	-1.146079	-1.706743	1.948240
H	1.846965	4.639537	0.222696
H	3.617346	4.691198	0.115184
H	2.835083	4.592385	1.704723

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	1.334470
F2	C28	1.334132
F3	C28	1.331441
O4	C13	1.442749
O4	C20	1.319765
O5	C15	1.446691
O5	C23	1.319606
O6	C26	1.328975
O6	C29	1.427016
O7	C30	1.427047
O7	C27	1.322741
O8	C26	1.216598
N9	C20	1.313246
N9	C23	1.324882
N10	C25	1.329013
N10	C23	1.321071
C11	C12	1.399601
C11	C14	1.392358
C11	C13	1.500531
C12	C17	1.483737
C12	C16	1.392998
C13	H32	1.089296
C13	H31	1.087098
C14	C18	1.385980
C14	H33	1.083472
C15	C21	1.511990
C15	H34	1.089660
C15	C22	1.513940
C16	C19	1.386501
C16	H35	1.082839
C17	C27	1.344704
C17	C26	1.462061
C18	C19	1.387280
C18	H36	1.081919
C19	H37	1.082117
C20	C24	1.403098
C21	H40	1.089923
C21	H38	1.090284
C21	H39	1.091084
C22	H42	1.089960
C22	H41	1.090951
C22	H43	1.090066
C24	C25	1.368779
C24	H44	1.079183
C25	C28	1.505620
C27	H45	1.087599
C29	H47	1.090202
C29	H48	1.088777
C29	H46	1.086193
C30	H51	1.090334
C30	H50	1.086296
C30	H49	1.090777

Solvation input


CPCM Dielectric	-0.04738023Eh
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	-1560.12953756	Eh
Nuclear Repulsion	3237.83827402	Eh
Electronic Energy	-4797.96781158	Eh
One Electron Energy	-8579.96326612	Eh
Two Electron Energy	3781.99545454	Eh
Potential Energy	-3114.13638039	Eh
Kinetic Energy	1554.00684283	Eh
Virial Ratio	2.00393994
Dispersion correction	-0.031927125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.17534	-23.97497	3.20036
y	37.46484	-35.36522	2.09962
z	5.03024	-5.98055	-0.95031
μ [Debye]			10.02443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12953756	Eh
Final Single Point Energy	-1560.16146469
CPCM Dielectric	-0.04738023	Eh
Nuclear Repulsion	3237.83827402	Eh
Dispersion correction	-0.031927125	Eh

Report data

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