Fluacrypyrim_CONF55_water

Title:	Fluacrypyrim_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344679
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_CONF55_water
F	-4.292446	-1.947658	1.191424
F	-3.870081	-1.754736	-0.908163
F	-2.904229	-3.292423	0.242843
O	1.128535	-0.843755	1.716559
O	-1.814729	2.376687	0.619190
O	-0.014059	-0.645905	-2.091687
O	2.214012	2.370643	-0.639149
O	1.557143	-2.158848	-1.607872
N	-0.397520	0.796095	1.236920
N	-2.540871	0.213420	0.443606
C	3.342263	-0.235231	1.016907
C	3.228098	-0.242953	-0.379418
C	2.179108	0.121358	1.896562
C	4.560866	-0.558261	1.603847
C	-3.047444	2.867174	0.044018
C	4.335418	-0.588165	-1.147801
C	1.949466	0.097887	-1.049170
C	5.663519	-0.886584	0.828039
C	5.548619	-0.905653	-0.553125
C	-0.080557	-0.470802	1.338238
C	-2.707684	4.199074	-0.587812
C	-4.110046	2.987393	1.116200
C	-1.606541	1.082259	0.763561
C	-0.993775	-1.500394	1.045091
C	-2.210821	-1.067163	0.603330
C	1.170092	-1.007562	-1.602870
C	1.507947	1.366581	-1.133159
C	-3.321680	-2.028292	0.275507
C	-0.832062	-1.666850	-2.661073
C	1.610390	3.661864	-0.705753
H	2.471264	0.080007	2.946071
H	1.813247	1.125603	1.695083
H	4.646568	-0.555342	2.683742
H	-3.375561	2.170937	-0.729478
H	4.249021	-0.596710	-2.227210
H	6.603998	-1.133858	1.302534
H	6.399540	-1.166459	-1.168526
H	-3.596140	4.608695	-1.067565
H	-1.935985	4.095223	-1.351457
H	-2.366829	4.920141	0.156769
H	-5.031207	3.365889	0.672812
H	-3.802912	3.683906	1.897694
H	-4.337761	2.026914	1.577550
H	-0.722985	-2.539864	1.152120
H	0.568347	1.620659	-1.615593
H	-1.767136	-1.183682	-2.928839
H	-0.375863	-2.083031	-3.559697
H	-1.030808	-2.471054	-1.953302
H	0.696661	3.697185	-0.111767
H	1.386781	3.938434	-1.736805
H	2.329571	4.365101	-0.295305

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	1.337084
F2	C28	1.332911
F3	C28	1.331675
O4	C20	1.320653
O4	C13	1.437897
O5	C23	1.318988
O5	C15	1.446024
O6	C26	1.331147
O6	C29	1.426765
O7	C30	1.426901
O7	C27	1.323146
O8	C26	1.214616
N9	C20	1.309870
N9	C23	1.329545
N10	C25	1.332043
N10	C23	1.315380
C11	C12	1.401006
C11	C13	1.501292
C11	C14	1.390626
C12	C17	1.483118
C12	C16	1.391309
C13	H31	1.090199
C13	H32	1.087638
C14	H33	1.083294
C14	C18	1.387630
C15	C21	1.512813
C15	H34	1.091193
C15	C22	1.514315
C16	C19	1.387910
C16	H35	1.082895
C17	C27	1.345949
C17	C26	1.461515
C18	C19	1.386066
C18	H36	1.082031
C19	H37	1.082037
C20	C24	1.407111
C21	H40	1.091110
C21	H39	1.090623
C21	H38	1.089636
C22	H42	1.090960
C22	H41	1.090133
C22	H43	1.089595
C24	C25	1.365300
C24	H44	1.079482
C25	C28	1.505073
C27	H45	1.086345
C29	H48	1.089580
C29	H47	1.090344
C29	H46	1.086054
C30	H51	1.086384
C30	H50	1.090670
C30	H49	1.090398

Solvation input


CPCM Dielectric	-0.04238535Eh
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	-1560.12943076	Eh
Nuclear Repulsion	3236.77912467	Eh
Electronic Energy	-4796.90855543	Eh
One Electron Energy	-8577.74508410	Eh
Two Electron Energy	3780.83652867	Eh
Potential Energy	-3114.13910075	Eh
Kinetic Energy	1554.00966999	Eh
Virial Ratio	2.00393805
Dispersion correction	-0.031185888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.13088	-13.40690	-0.27602
y	33.14951	-30.26530	2.88421
z	-5.09347	4.86200	-0.23147
μ [Debye]			7.38804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12943076	Eh
Final Single Point Energy	-1560.16061665
CPCM Dielectric	-0.04238535	Eh
Nuclear Repulsion	3236.77912467	Eh
Dispersion correction	-0.031185888	Eh

Report data

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