fluindapyr_CONF68_water

Title:	fluindapyr_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422577
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_CONF68_water
F	4.929494	1.821749	-0.135472
F	-3.401910	0.170664	-2.760883
F	-4.372151	1.863340	-1.782273
O	-1.467993	1.644795	-0.996318
N	-0.332895	0.228691	0.373712
N	-4.194510	-1.114622	1.304175
N	-4.803874	-0.742840	0.186584
C	4.284384	-1.026362	0.604378
C	3.307117	-2.081935	1.178130
C	1.886379	-1.717362	0.713010
C	3.349097	0.130804	0.328927
C	2.014429	-0.244830	0.412814
C	5.367969	-0.695970	1.629915
C	4.939862	-1.502216	-0.695530
C	1.417710	-2.514103	-0.504657
C	0.985752	0.673456	0.201794
C	3.645843	1.434816	-0.013757
C	1.317765	1.990532	-0.112560
C	2.649132	2.365043	-0.229875
C	-1.460039	0.718656	-0.203196
C	-2.691976	0.028221	0.203770
C	-3.918371	-0.041331	-0.489306
C	-2.930003	-0.683923	1.362406
C	-4.316258	0.503593	-1.810395
C	-4.886222	-1.891947	2.310595
H	3.343134	-2.042224	2.268852
H	3.589639	-3.095920	0.888626
H	1.178149	-1.897928	1.528836
H	6.113941	-0.004593	1.239292
H	4.940768	-0.259161	2.533760
H	5.892387	-1.608294	1.921158
H	4.202123	-1.774786	-1.450770
H	5.580516	-0.729915	-1.123851
H	5.561389	-2.379934	-0.507903
H	0.422033	-2.214295	-0.833670
H	1.374803	-3.577759	-0.267480
H	2.092441	-2.388028	-1.351544
H	0.556399	2.740165	-0.256919
H	2.903525	3.387043	-0.478442
H	-0.429947	-0.622915	0.903878
H	-2.308146	-0.888466	2.219872
H	-5.291707	0.126464	-2.118846
H	-4.943864	-1.336801	3.243651
H	-5.890323	-2.098838	1.956900
H	-4.367683	-2.831812	2.482552

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	1.346214
F2	C24	1.360258
F3	C24	1.361186
O4	C20	1.219360
N5	C16	1.402213
N5	C20	1.357697
N5	H40	1.007833
N6	C23	1.337113
N6	N7	1.326106
N6	C25	1.447612
N7	C22	1.316457
C8	C11	1.513165
C8	C13	1.528084
C8	C9	1.548702
C8	C14	1.531617
C9	H26	1.092039
C9	C10	1.538748
C9	H27	1.091694
C10	C15	1.528777
C10	C12	1.508266
C10	H28	1.095338
C11	C12	1.389056
C11	C17	1.380557
C12	C16	1.394975
C13	H29	1.089524
C13	H30	1.090981
C13	H31	1.091866
C14	H32	1.090386
C14	H34	1.091737
C14	H33	1.091029
C15	H36	1.090623
C15	H37	1.090126
C15	H35	1.090645
C16	C18	1.394181
C17	C19	1.380385
C18	C19	1.388006
C18	H38	1.078178
C19	H39	1.082121
C20	C21	1.469691
C21	C22	1.410403
C21	C23	1.380668
C22	C24	1.483419
C23	H41	1.078792
C24	H42	1.090353
C25	H45	1.087105
C25	H43	1.087246
C25	H44	1.084492

Solvation input


CPCM Dielectric	-0.04493911Eh
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	-1237.13594787	Eh
Nuclear Repulsion	2247.47316742	Eh
Electronic Energy	-3484.60911530	Eh
One Electron Energy	-6159.24122239	Eh
Two Electron Energy	2674.63210709	Eh
Potential Energy	-2469.30618808	Eh
Kinetic Energy	1232.17024020	Eh
Virial Ratio	2.00403005
Dispersion correction	-0.022554987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.73936	-26.10700	-0.36764
y	-25.52756	22.07289	-3.45467
z	16.66158	-13.14982	3.51176
μ [Debye]			12.55616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13594787	Eh
Final Single Point Energy	-1237.15850286
CPCM Dielectric	-0.04493911	Eh
Nuclear Repulsion	2247.47316742	Eh
Dispersion correction	-0.022554987	Eh

Report data

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