flupoxam_CONF63_water

Title:	flupoxam_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371646
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF63_water
Cl	1.458891	-4.246702	0.096580
F	3.912480	-0.371987	-0.777286
F	3.812783	1.801418	-0.815679
F	4.616230	-0.374448	1.802152
F	4.300338	1.754771	1.961969
F	5.831070	0.977249	0.658586
O	1.831094	-0.069013	1.492073
O	-6.877375	1.576134	0.174910
N	-2.912006	-0.312992	-0.175807
N	-4.144581	-0.677258	0.161951
N	-4.107945	1.484280	-0.404775
N	-6.865293	-0.643354	0.617173
C	-1.852209	-1.250246	-0.109779
C	0.384997	-1.807238	0.582463
C	-0.672147	-0.907567	0.529042
C	1.680984	-1.452831	1.266799
C	-2.896320	0.993887	-0.525178
C	-2.026806	-2.502677	-0.674396
C	0.192681	-3.065907	0.019174
C	2.116219	0.718355	0.365954
C	-1.725031	1.738015	-0.993125
C	-0.996704	-3.421329	-0.595362
C	3.588123	0.717146	-0.035182
C	-4.828020	0.428595	0.012718
C	-0.878456	1.222657	-1.973631
C	-1.485183	3.008017	-0.472985
C	4.601340	0.768260	1.122952
C	0.198544	1.972423	-2.421970
C	-0.403028	3.749841	-0.920336
C	0.441282	3.233783	-1.894264
C	-6.286652	0.508692	0.277537
H	-0.579749	0.064693	0.994634
H	1.710950	-1.922080	2.252902
H	2.518984	-1.868051	0.701876
H	-2.948673	-2.767409	-1.172951
H	1.537311	0.427347	-0.518231
H	1.834911	1.742625	0.615307
H	-1.119406	-4.406784	-1.022386
H	-1.066033	0.247295	-2.404219
H	-2.139166	3.413692	0.287426
H	0.847044	1.569841	-3.188631
H	-0.221619	4.733219	-0.507711
H	1.282511	3.815927	-2.246472
H	-6.346141	-1.504132	0.673348
H	-7.855441	-0.674197	0.803516

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.733077
F2	C23	1.357253
F3	C23	1.354730
F4	C27	1.329404
F5	C27	1.329570
F6	C27	1.330995
O7	C20	1.403349
O7	C16	1.410047
O8	C31	1.224303
N9	C13	1.416324
N9	N10	1.328914
N9	C17	1.352863
N10	C24	1.308537
N11	C24	1.344351
N11	C17	1.312638
N12	H44	1.006784
N12	H45	1.008002
N12	C31	1.333187
C13	C15	1.384943
C13	C18	1.384868
C14	C16	1.507814
C14	C19	1.392310
C14	C15	1.389178
C15	H32	1.081944
C16	H33	1.092470
C16	H34	1.092607
C17	C21	1.464452
C18	C22	1.382490
C18	H35	1.080962
C19	C22	1.385141
C20	H37	1.091073
C20	H36	1.096177
C20	C23	1.525586
C21	C26	1.393190
C21	C25	1.394157
C22	H38	1.080984
C23	C27	1.539641
C24	C31	1.484639
C25	H39	1.082554
C25	C28	1.386754
C26	C29	1.386176
C26	H40	1.081892
C28	H41	1.081847
C28	C30	1.388677
C29	H42	1.081758
C29	C30	1.388420
C30	H43	1.081947

Solvation input


CPCM Dielectric	-0.05366830Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56800052	Eh
Nuclear Repulsion	3367.49814953	Eh
Electronic Energy	-5429.06615005	Eh
One Electron Energy	-9531.16425381	Eh
Two Electron Energy	4102.09810376	Eh
Potential Energy	-4116.44290791	Eh
Kinetic Energy	2054.87490739	Eh
Virial Ratio	2.00325718
Dispersion correction	-0.026372787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.76145	35.92028	1.15882
y	4.87300	-7.21462	-2.34162
z	-7.23553	6.87677	-0.35876
μ [Debye]			6.70321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56800052	Eh
Final Single Point Energy	-2061.5943733
CPCM Dielectric	-0.0536683	Eh
Nuclear Repulsion	3367.49814953	Eh
Dispersion correction	-0.026372787	Eh

Report data

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