tolfenpyrad_CONF370_water

Title:	tolfenpyrad_CONF370_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/220438
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF370_water
Cl	1.392845	-1.086910	-1.051565
O	-3.699717	0.896130	1.310368
O	2.980783	2.393178	1.235494
N	4.717388	0.161706	0.430655
N	2.046841	2.153907	-0.814713
N	5.041720	-1.109603	0.242731
C	3.461237	0.433337	0.020764
C	3.985858	-1.706940	-0.283633
C	2.961297	-0.766603	-0.445412
C	1.058799	3.213834	-0.688491
C	3.955931	-3.161343	-0.598035
C	-0.244102	2.670662	-0.167707
C	2.811826	1.750128	0.204909
C	5.690016	1.078104	0.988920
C	-1.187304	2.149928	-1.048012
C	-0.499969	2.596262	1.198195
C	3.195017	-3.969427	0.449689
C	-2.569407	1.458669	0.780374
C	-2.350578	1.553039	-0.588585
C	-1.650754	1.988841	1.675845
C	-4.285196	-0.175361	0.676768
C	-5.580466	-2.355007	-0.503819
C	-5.665034	-0.177077	0.558207
C	-3.540751	-1.254330	0.216470
C	-6.300889	-1.265834	-0.023120
C	-4.192519	-2.325883	-0.372702
C	-6.269709	-3.535210	-1.121148
H	0.923733	3.654762	-1.674759
H	1.452155	3.993964	-0.039801
H	3.498111	-3.310511	-1.578247
H	4.980992	-3.526417	-0.673355
H	1.944800	1.545135	-1.612841
H	5.746667	1.985513	0.393232
H	6.656756	0.585962	0.967051
H	5.446316	1.334447	2.017207
H	-1.015405	2.211495	-2.116067
H	0.211126	3.004729	1.905232
H	2.154897	-3.651247	0.524232
H	3.198326	-5.028670	0.192503
H	3.648864	-3.862772	1.435120
H	-3.071541	1.165902	-1.296995
H	-1.835598	1.925435	2.740710
H	-2.461668	-1.264884	0.308692
H	-7.380594	-1.256228	-0.111248
H	-3.603840	-3.160087	-0.735403
H	-6.373142	-4.351895	-0.403761
H	-5.709733	-3.925658	-1.970875
H	-7.270336	-3.278678	-1.467197
H	-6.241591	0.665835	0.917936

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	1.711742
O2	C21	1.375619
O2	C18	1.369286
O3	C13	1.226444
N4	C14	1.448258
N4	C7	1.348966
N4	N6	1.325418
N5	C10	1.454512
N5	C13	1.337112
N5	H32	1.008972
N6	C8	1.322390
C7	C13	1.479724
C7	C9	1.380984
C8	C11	1.488298
C8	C9	1.400047
C10	C12	1.504594
C10	H28	1.088754
C10	H29	1.088178
C11	C17	1.526341
C11	H30	1.092092
C11	H31	1.090735
C12	C16	1.391651
C12	C15	1.391305
C14	H35	1.087417
C14	H33	1.086943
C14	H34	1.085020
C15	C19	1.385841
C15	H36	1.083550
C16	C20	1.386151
C16	H37	1.082775
C17	H38	1.090250
C17	H40	1.090150
C17	H39	1.090024
C18	C19	1.389547
C18	C20	1.388119
C19	H41	1.082362
C20	H42	1.082647
C21	C24	1.389333
C21	C23	1.384923
C22	C27	1.499677
C22	C26	1.394431
C22	C25	1.391538
C23	C25	1.388396
C23	H49	1.082739
C24	C26	1.385695
C24	H43	1.083068
C25	H44	1.083338
C26	H45	1.083509
C27	H46	1.091933
C27	H47	1.089981
C27	H48	1.089409

Solvation input


CPCM Dielectric	-0.03678285Eh
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	-1588.51178260	Eh
Nuclear Repulsion	2507.03389831	Eh
Electronic Energy	-4095.54568091	Eh
One Electron Energy	-7152.44207082	Eh
Two Electron Energy	3056.89638991	Eh
Potential Energy	-3171.43639209	Eh
Kinetic Energy	1582.92460949	Eh
Virial Ratio	2.00352965
Dispersion correction	-0.023811580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.16273	5.80563	-0.35709
y	-11.86357	11.55605	-0.30752
z	-1.21038	-0.90980	-2.12018
μ [Debye]			5.52060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5117826	Eh
CPCM Dielectric	-0.03678285	Eh
Nuclear Repulsion	2507.03389831	Eh
Dispersion correction	-0.023811580	Eh

Report data

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