tolfenpyrad_CONF375_water

Title:	tolfenpyrad_CONF375_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/220433
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF375_water
Cl	1.367860	-1.103300	-1.014734
O	-3.671930	0.967793	1.290059
O	3.021626	2.364485	1.208852
N	4.733712	0.082709	0.426013
N	2.099925	2.114285	-0.844482
N	5.029904	-1.195597	0.236877
C	3.482006	0.380900	0.018023
C	3.956429	-1.773841	-0.273432
C	2.951984	-0.811613	-0.434012
C	1.124136	3.187222	-0.731910
C	3.888219	-3.233093	-0.557439
C	-0.186413	2.667790	-0.205054
C	2.853645	1.711533	0.184596
C	5.762426	0.991466	0.886102
C	-1.156697	2.192247	-1.081346
C	-0.424898	2.573133	1.162938
C	3.105373	-3.995832	0.508300
C	-2.531138	1.502443	0.753451
C	-2.330437	1.619935	-0.616279
C	-1.584575	1.987438	1.645252
C	-4.280304	-0.105330	0.684283
C	-5.640120	-2.288135	-0.418968
C	-3.563523	-1.168887	0.155815
C	-5.667990	-0.124117	0.673427
C	-4.249295	-2.243480	-0.394443
C	-6.333765	-1.212026	0.132244
C	-6.376546	-3.451620	-1.013852
H	0.994576	3.618118	-1.723272
H	1.527284	3.969971	-0.092499
H	3.428142	-3.392573	-1.534950
H	4.903705	-3.625946	-0.621602
H	1.988157	1.494246	-1.632715
H	6.591851	0.394643	1.250957
H	5.395907	1.612170	1.696636
H	6.112420	1.626404	0.074017
H	-0.998766	2.271694	-2.150326
H	0.305875	2.948807	1.867767
H	2.074221	-3.648166	0.574486
H	3.080204	-5.060608	0.276622
H	3.561658	-3.877706	1.491283
H	-3.073998	1.269158	-1.320329
H	-1.755965	1.907185	2.711222
H	-6.223465	0.706202	1.091095
H	-3.681160	-3.067589	-0.808673
H	-7.417374	-1.216731	0.132879
H	-5.689537	-4.200951	-1.404924
H	-7.024081	-3.136111	-1.833388
H	-7.014343	-3.939709	-0.275197
H	-2.480643	-1.172050	0.166762

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	C9	1.712241
O2	C21	1.374291
O2	C18	1.369381
O3	C13	1.226240
N4	C14	1.447679
N4	C7	1.349867
N4	N6	1.325733
N5	C10	1.454658
N5	C13	1.337649
N5	H32	1.009085
N6	C8	1.321790
C7	C13	1.480935
C7	C9	1.381067
C8	C11	1.488197
C8	C9	1.400207
C10	C12	1.504967
C10	H28	1.088695
C10	H29	1.088150
C11	C17	1.526571
C11	H30	1.092077
C11	H31	1.090716
C12	C16	1.391847
C12	C15	1.391215
C14	H35	1.088634
C14	H33	1.085017
C14	H34	1.084700
C15	C19	1.386180
C15	H36	1.083500
C16	C20	1.385827
C16	H37	1.082564
C17	H38	1.090196
C17	H40	1.090140
C17	H39	1.089980
C18	C19	1.389333
C18	C20	1.387988
C19	H41	1.082411
C20	H42	1.082639
C21	C24	1.387856
C21	C23	1.387158
C22	C27	1.499969
C22	C26	1.393911
C22	C25	1.391758
C23	C25	1.388459
C23	H49	1.082940
C24	C26	1.385526
C24	H43	1.082787
C25	H44	1.083291
C26	H45	1.083619
C27	H48	1.091159
C27	H47	1.091094
C27	H46	1.089227

Solvation input


CPCM Dielectric	-0.03613078Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.51096060	Eh
Nuclear Repulsion	2507.07951576	Eh
Electronic Energy	-4095.59047636	Eh
One Electron Energy	-7152.51872345	Eh
Two Electron Energy	3056.92824709	Eh
Potential Energy	-3171.43592386	Eh
Kinetic Energy	1582.92496326	Eh
Virial Ratio	2.00352891
Dispersion correction	-0.023778133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.44986	6.10187	-0.34799
y	-11.80631	11.51612	-0.29018
z	-1.15964	-0.97072	-2.13036
μ [Debye]			5.53607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5109606	Eh
CPCM Dielectric	-0.03613078	Eh
Nuclear Repulsion	2507.07951576	Eh
Dispersion correction	-0.023778133	Eh

Report data

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