isopyrazam_syn_CONF12_water

Title:	isopyrazam_syn_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422308
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
isopyrazam_syn_CONF12_water
F	1.800433	1.785713	-1.909389
F	2.467703	-0.116653	-2.736909
O	0.941322	-0.873941	1.741847
N	0.589133	-0.838784	-0.493636
N	4.762306	0.422099	0.896955
N	4.596134	0.854459	-0.345132
C	-3.197885	0.993147	0.886998
C	-1.815116	0.391148	1.228477
C	-3.927371	-0.365644	1.000936
C	-2.119293	-0.246409	2.607003
C	-3.571474	-0.760117	2.452272
C	-1.756028	-0.740696	0.237391
C	-3.067682	-1.214261	0.103908
C	-3.328247	1.734722	-0.440261
C	-0.736847	-1.316779	-0.500439
C	-3.380706	-2.258415	-0.740437
C	-2.341229	2.894852	-0.518528
C	-4.755119	2.239638	-0.629257
C	-1.052469	-2.365897	-1.372263
C	-2.351481	-2.828841	-1.490027
C	1.339667	-0.631391	0.610849
C	2.696441	-0.098123	0.401243
C	3.356088	0.550833	-0.669150
C	3.658417	-0.145241	1.389863
C	2.883978	0.970209	-2.010014
C	6.025300	0.592672	1.583515
H	-3.518899	1.670686	1.688653
H	-0.970623	1.076135	1.233440
H	-4.993480	-0.384687	0.779069
H	-2.050691	0.511660	3.388803
H	-1.412250	-1.034848	2.854725
H	-3.663739	-1.833543	2.619661
H	-4.246139	-0.263984	3.151782
H	-3.101634	1.045827	-1.261085
H	-4.398572	-2.613034	-0.843843
H	-1.304974	2.553460	-0.508606
H	-2.482746	3.467619	-1.436900
H	-2.470389	3.583450	0.320440
H	-5.482476	1.426420	-0.628375
H	-5.035344	2.933559	0.167302
H	-4.862302	2.769393	-1.577495
H	-0.267099	-2.816107	-1.967496
H	-2.565173	-3.636801	-2.177437
H	1.057191	-0.848616	-1.385919
H	3.622928	-0.549664	2.388127
H	3.663497	1.477534	-2.576814
H	6.425225	-0.373059	1.882066
H	6.723980	1.074587	0.908334
H	5.893508	1.215137	2.465011

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	C25	1.359868
F2	C25	1.372199
O3	C21	1.223383
N4	C21	1.351370
N4	H44	1.007643
N4	C15	1.409521
N5	N6	1.325643
N5	C26	1.447623
N5	C24	1.335441
N6	C23	1.317152
C7	C14	1.525957
C7	H27	1.097616
C7	C9	1.546430
C7	C8	1.546306
C8	C12	1.505594
C8	C10	1.548979
C8	H28	1.087382
C9	C11	1.545525
C9	C13	1.504618
C9	H29	1.089117
C10	H30	1.091140
C10	C11	1.548117
C10	H31	1.087618
C11	H33	1.091162
C11	H32	1.090310
C12	C15	1.383833
C12	C13	1.400899
C13	C16	1.378826
C14	C17	1.525199
C14	C18	1.525327
C14	H34	1.095300
C15	C19	1.400122
C16	H35	1.082820
C16	C20	1.395197
C17	H38	1.093031
C17	H37	1.091557
C17	H36	1.091087
C18	H41	1.091460
C18	H39	1.091042
C18	H40	1.092959
C19	H42	1.083419
C19	C20	1.384058
C20	H43	1.082126
C21	C22	1.472802
C22	C23	1.414927
C22	C24	1.380213
C23	C25	1.482120
C24	H45	1.077659
C25	H46	1.089170
C26	H49	1.087137
C26	H48	1.084558
C26	H47	1.087064

Solvation input


CPCM Dielectric	-0.03172769Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1215.29197666	Eh
Nuclear Repulsion	2439.96420066	Eh
Electronic Energy	-3655.25617732	Eh
One Electron Energy	-6509.65799826	Eh
Two Electron Energy	2854.40182094	Eh
Potential Energy	-2425.48212080	Eh
Kinetic Energy	1210.19014413	Eh
Virial Ratio	2.00421573
Dispersion correction	-0.025829023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.77271	29.52236	1.74965
y	8.07713	-7.72663	0.35050
z	13.25004	-13.01757	0.23248
μ [Debye]			4.57395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.29197666	Eh
Final Single Point Energy	-1215.31780568
CPCM Dielectric	-0.03172769	Eh
Nuclear Repulsion	2439.96420066	Eh
Dispersion correction	-0.025829023	Eh

Report data

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