fluindapyr_CONF13_water

Title:	fluindapyr_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422592
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF13_water
F	4.790054	1.735966	0.358795
F	-2.717452	1.956447	-1.796948
F	-2.750441	2.661253	0.263388
O	-0.729880	-0.820026	1.580567
N	-0.524104	0.406416	-0.306395
N	-4.719801	-1.173285	0.395512
N	-4.848118	0.037397	-0.127998
C	4.061940	-1.166748	0.101805
C	3.144489	-2.226150	-0.535257
C	1.694626	-1.792530	-0.276080
C	3.170884	0.055324	0.032714
C	1.830219	-0.293437	-0.142636
C	4.345453	-1.499710	1.569872
C	5.373078	-1.051135	-0.669623
C	0.757466	-2.294853	-1.366653
C	0.852145	0.695813	-0.160596
C	3.506235	1.386709	0.164571
C	1.226762	2.032156	-0.050890
C	2.555504	2.388465	0.102834
C	-1.238597	-0.277794	0.607729
C	-2.690018	-0.366547	0.366480
C	-3.631786	0.542574	-0.161724
C	-3.453698	-1.457564	0.721018
C	-3.457568	1.932947	-0.643240
C	-5.863962	-2.048374	0.536503
H	3.352407	-3.230356	-0.161390
H	3.317151	-2.241751	-1.616483
H	1.354335	-2.191701	0.685140
H	3.425345	-1.658407	2.135484
H	4.943101	-2.410449	1.645626
H	4.900580	-0.697526	2.059022
H	5.207793	-0.697410	-1.688547
H	6.085571	-0.382337	-0.188337
H	5.846128	-2.032939	-0.735559
H	0.976238	-1.819377	-2.324301
H	-0.294720	-2.130810	-1.142984
H	0.889816	-3.370320	-1.495878
H	0.465589	2.801724	-0.074188
H	2.844042	3.427173	0.193498
H	-1.001719	0.824761	-1.089114
H	-3.173382	-2.401744	1.159094
H	-4.408252	2.427161	-0.839279
H	-6.764724	-1.474511	0.347362
H	-5.806644	-2.869275	-0.174598
H	-5.902641	-2.449284	1.545749

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	C17	1.344580
F2	C24	1.370900
F3	C24	1.361041
O4	C20	1.224427
N5	C20	1.346947
N5	H40	1.007858
N5	C16	1.413884
N6	C23	1.337829
N6	C25	1.447330
N6	N7	1.325247
N7	C22	1.317499
C8	C14	1.525631
C8	C13	1.531817
C8	C9	1.539447
C8	C11	1.514006
C9	H26	1.091529
C9	H27	1.095037
C9	C10	1.535351
C10	H28	1.095025
C10	C12	1.511116
C10	C15	1.523137
C11	C12	1.396340
C11	C17	1.379287
C12	C16	1.391247
C13	H30	1.091956
C13	H29	1.091650
C13	H31	1.091299
C14	H33	1.089299
C14	H32	1.091168
C14	H34	1.091816
C15	H37	1.091258
C15	H36	1.088133
C15	H35	1.091342
C16	C18	1.392187
C17	C19	1.382467
C18	C19	1.384248
C18	H38	1.082664
C19	H39	1.081845
C20	C21	1.474009
C21	C23	1.378123
C21	C22	1.411534
C22	C24	1.481670
C23	H41	1.077944
C24	H42	1.089256
C25	H45	1.086647
C25	H43	1.084650
C25	H44	1.087579

Solvation input


CPCM Dielectric	-0.03450311Eh
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	-1237.13720753	Eh
Nuclear Repulsion	2290.73395289	Eh
Electronic Energy	-3527.87116042	Eh
One Electron Energy	-6246.28047875	Eh
Two Electron Energy	2718.40931833	Eh
Potential Energy	-2469.29963372	Eh
Kinetic Energy	1232.16242619	Eh
Virial Ratio	2.00403744
Dispersion correction	-0.023961163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.95834	-18.08370	-2.12536
y	-27.50673	25.98398	-1.52275
z	-0.67670	-0.34327	-1.01997
μ [Debye]			7.13347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13720753	Eh
Final Single Point Energy	-1237.16116869
CPCM Dielectric	-0.03450311	Eh
Nuclear Repulsion	2290.73395289	Eh
Dispersion correction	-0.023961163	Eh

Report data

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