tolfenpyrad_CONF377_gas

Title:	tolfenpyrad_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/221465
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF377_gas
Cl	1.773025	-1.667002	0.865388
O	-4.011240	1.442636	-0.764374
O	3.008663	2.529036	-0.583911
N	4.714094	0.221745	-0.750749
N	1.971453	1.555985	1.176698
N	5.146288	-1.017011	-0.911266
C	3.518873	0.277001	-0.119781
C	4.232170	-1.816675	-0.394164
C	3.187043	-1.043548	0.124090
C	1.053353	2.644319	1.445454
C	4.386409	-3.298254	-0.373051
C	-0.315235	2.377538	0.875903
C	2.811530	1.557512	0.121975
C	5.531217	1.310666	-1.242061
C	-1.336212	1.889118	1.682351
C	-0.566067	2.552327	-0.481550
C	4.822167	-3.821022	0.994182
C	-2.799918	1.725844	-0.204083
C	-2.575549	1.563820	1.156063
C	-1.798208	2.225980	-1.023391
C	-4.565648	0.212679	-0.553841
C	-5.828649	-2.262260	-0.198357
C	-5.950312	0.136938	-0.515582
C	-3.805813	-0.941843	-0.421563
C	-6.566477	-1.091234	-0.343552
C	-4.442755	-2.159887	-0.242336
C	-6.506344	-3.590842	-0.027324
H	1.481482	3.556768	1.034091
H	0.992904	2.778974	2.527025
H	3.442238	-3.765933	-0.660949
H	5.119810	-3.578823	-1.129844
H	1.812385	0.692850	1.669298
H	6.488062	0.879611	-1.518077
H	5.680613	2.063639	-0.472858
H	5.075405	1.784074	-2.107392
H	-1.166417	1.760426	2.745195
H	0.216355	2.933709	-1.125950
H	4.092982	-3.573119	1.765206
H	4.932188	-4.905250	0.977806
H	5.779106	-3.390956	1.287312
H	-3.360805	1.185302	1.797779
H	-1.989191	2.356366	-2.080445
H	-2.724896	-0.899504	-0.457411
H	-7.648639	-1.134654	-0.311881
H	-3.837779	-3.052696	-0.138041
H	-5.874865	-4.296934	0.511232
H	-6.746797	-4.041921	-0.992170
H	-7.440141	-3.496443	0.526729
H	-6.537483	1.039927	-0.619436

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	1.713962
O2	C21	1.365462
O2	C18	1.364344
O3	C13	1.216962
N4	C14	1.447352
N4	C7	1.352674
N4	N6	1.321769
N5	C10	1.449003
N5	C13	1.348396
N5	H32	1.006459
N6	C8	1.320026
C7	C13	1.482730
C7	C9	1.383269
C8	C11	1.489735
C8	C9	1.399501
C10	C12	1.506185
C10	H29	1.091596
C10	H28	1.088612
C11	C17	1.527252
C11	H30	1.092276
C11	H31	1.090565
C12	C16	1.391455
C12	C15	1.389715
C14	H34	1.086720
C14	H35	1.086590
C14	H33	1.085148
C15	C19	1.385191
C15	H36	1.083988
C16	C20	1.385015
C16	H37	1.082999
C17	H39	1.089919
C17	H38	1.089791
C17	H40	1.089318
C18	C19	1.388017
C18	C20	1.387380
C19	H41	1.082452
C20	H42	1.082053
C21	C24	1.388441
C21	C23	1.387262
C22	C27	1.501217
C22	C25	1.391680
C22	C26	1.390366
C23	C25	1.384796
C23	H49	1.082102
C24	C26	1.386163
C24	H43	1.082340
C25	H44	1.083496
C26	H45	1.083504
C27	H47	1.091887
C27	H48	1.089891
C27	H46	1.089667

Total SCF energy

	Value	Units
Total Energy	-1588.49677568	Eh
Nuclear Repulsion	2469.18904253	Eh
Electronic Energy	-4057.68581820	Eh
One Electron Energy	-7075.78330045	Eh
Two Electron Energy	3018.09748225	Eh
Potential Energy	-3171.47968380	Eh
Kinetic Energy	1582.98290812	Eh
Virial Ratio	2.00348321
Dispersion correction	-0.022839680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.40358	4.23519	-0.16838
y	-10.92473	10.38349	-0.54124
z	1.40617	-0.53638	0.86979
μ [Debye]			2.63886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.49677568	Eh
Nuclear Repulsion	2469.18904253	Eh
Dispersion correction	-0.022839680	Eh

Report data

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