Fluacrypyrim_CONF58_water

Title:	Fluacrypyrim_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344677
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_CONF58_water
F	-4.416050	-1.918039	-1.203203
F	-3.056656	-3.195160	-0.126541
F	-4.147583	-1.658702	0.911400
O	0.838239	-0.662307	-1.902289
O	-1.940417	2.379202	0.041062
O	0.415754	-2.226336	1.820193
O	3.710750	-1.707006	-0.428477
O	0.103806	-0.025373	2.036123
N	-0.569958	0.910046	-1.041085
N	-2.656629	0.285317	-0.139055
C	2.271883	1.112813	-0.875688
C	2.341192	0.592710	0.421277
C	1.830785	0.344465	-2.098098
C	2.663965	2.432432	-1.096086
C	-0.879943	3.365768	0.059758
C	2.776145	1.420765	1.457508
C	1.936330	-0.792968	0.756992
C	3.110487	3.238313	-0.062470
C	3.160281	2.730777	1.227946
C	-0.316364	-0.341336	-1.346697
C	-1.158930	4.255558	1.250599
C	-0.852094	4.128957	-1.246931
C	-1.701208	1.159803	-0.401476
C	-1.227761	-1.374828	-1.091602
C	-2.395432	-0.964620	-0.498665
C	0.745831	-0.958200	1.593005
C	2.627286	-1.860188	0.316147
C	-3.508535	-1.943813	-0.220854
C	-0.737109	-2.475476	2.621889
C	4.331246	-2.900802	-0.903163
H	1.483832	1.048931	-2.857029
H	2.672491	-0.199022	-2.527851
H	2.602246	2.840947	-2.098035
H	0.071797	2.851749	0.210693
H	2.824560	1.020893	2.462820
H	3.402949	4.260770	-0.262578
H	3.496036	3.348923	2.050041
H	-1.170836	3.684649	2.179373
H	-2.111032	4.778748	1.149229
H	-0.372833	5.005865	1.332838
H	-0.661020	3.477432	-2.098671
H	-0.055397	4.872674	-1.215261
H	-1.793564	4.653999	-1.416439
H	-1.009566	-2.399497	-1.352634
H	2.336482	-2.879290	0.554732
H	-0.883770	-3.551645	2.606551
H	-0.581228	-2.150454	3.650733
H	-1.624882	-1.986129	2.223928
H	5.230210	-2.597767	-1.432553
H	3.674077	-3.434831	-1.590039
H	4.606477	-3.556749	-0.076403

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	1.337631
F2	C28	1.333776
F3	C28	1.331041
O4	C13	1.427263
O4	C20	1.320914
O5	C15	1.448540
O5	C23	1.319089
O6	C26	1.329938
O6	C29	1.426142
O7	C30	1.426706
O7	C27	1.323565
O8	C26	1.216025
N9	C23	1.323331
N9	C20	1.312884
N10	C23	1.321522
N10	C25	1.326607
C11	C13	1.509706
C11	C14	1.394166
C11	C12	1.399082
C12	C16	1.395935
C12	C17	1.482134
C13	H31	1.092074
C13	H32	1.090199
C14	C18	1.384626
C14	H33	1.083788
C15	H34	1.092157
C15	C21	1.512502
C15	C22	1.513496
C16	H35	1.083002
C16	C19	1.384338
C17	C27	1.345631
C17	C26	1.464072
C18	C19	1.387532
C18	H36	1.082125
C19	H37	1.081978
C20	C24	1.401365
C21	H40	1.089804
C21	H39	1.091101
C21	H38	1.090275
C22	H41	1.089245
C22	H43	1.091223
C22	H42	1.090341
C24	H44	1.079673
C24	C25	1.372334
C25	C28	1.508309
C27	H45	1.086305
C29	H46	1.086225
C29	H47	1.090164
C29	H48	1.089024
C30	H51	1.090665
C30	H49	1.086379
C30	H50	1.090347

Solvation input


CPCM Dielectric	-0.04710058Eh
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	-1560.12532147	Eh
Nuclear Repulsion	3297.79442477	Eh
Electronic Energy	-4857.91974624	Eh
One Electron Energy	-8701.05908596	Eh
Two Electron Energy	3843.13933972	Eh
Potential Energy	-3114.12111659	Eh
Kinetic Energy	1553.99579512	Eh
Virial Ratio	2.00394436
Dispersion correction	-0.033377906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.09058	-28.46192	3.62866
y	23.93318	-25.27325	-1.34007
z	1.78741	-3.18505	-1.39764
μ [Debye]			10.45429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12532147	Eh
Final Single Point Energy	-1560.15869937
CPCM Dielectric	-0.04710058	Eh
Nuclear Repulsion	3297.79442477	Eh
Dispersion correction	-0.033377906	Eh

Report data

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