tolfenpyrad_CONF371_gas

Title:	tolfenpyrad_CONF371_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/221470
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF371_gas
Cl	2.095952	-1.406408	-1.562674
O	-3.913693	1.223592	1.085026
O	2.954796	2.436051	0.874732
N	4.777933	0.240043	0.658670
N	2.005837	1.788635	-1.073748
N	5.297510	-0.970755	0.560583
C	3.617051	0.364104	-0.025475
C	4.479423	-1.685584	-0.189059
C	3.405574	-0.882416	-0.587910
C	1.028002	2.856985	-1.129452
C	4.716288	-3.127322	-0.478848
C	-0.302485	2.448350	-0.553277
C	2.829360	1.620250	-0.019635
C	5.490129	1.236388	1.430711
C	-0.517409	2.462941	0.821694
C	-1.328049	2.003709	-1.378826
C	3.861653	-4.043591	0.395274
C	-2.730068	1.588308	0.516301
C	-1.719288	2.032046	1.357359
C	-2.539341	1.577094	-0.859045
C	-4.537248	0.081055	0.673253
C	-5.936500	-2.232805	-0.054411
C	-5.923669	0.084323	0.652578
C	-3.842008	-1.071904	0.332625
C	-6.608206	-1.066121	0.296544
C	-4.545846	-2.209384	-0.029551
C	-6.685746	-3.482644	-0.414902
H	0.912895	3.150652	-2.174275
H	1.435065	3.716929	-0.600276
H	4.509657	-3.326559	-1.532868
H	5.773786	-3.341215	-0.319372
H	1.892782	1.032220	-1.727621
H	5.648644	2.140621	0.849202
H	6.448998	0.798110	1.688493
H	4.946228	1.495454	2.334614
H	0.269771	2.803732	1.482322
H	-1.188446	1.996658	-2.453834
H	2.798236	-3.863976	0.238924
H	4.058639	-5.091209	0.167781
H	4.075881	-3.882907	1.451319
H	-1.881733	2.041794	2.427118
H	-3.329079	1.242772	-1.519405
H	-2.759853	-1.089523	0.350050
H	-7.691459	-1.048776	0.285572
H	-3.992031	-3.102349	-0.294055
H	-7.645479	-3.256527	-0.878875
H	-6.888816	-4.090680	0.469013
H	-6.121574	-4.102873	-1.110957
H	-6.459429	0.986093	0.918699

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	1.714597
O2	C21	1.365199
O2	C18	1.362877
O3	C13	1.217028
N4	C14	1.447748
N4	C7	1.353179
N4	N6	1.321217
N5	C10	1.449357
N5	C13	1.348220
N5	H32	1.006228
N6	C8	1.319928
C7	C13	1.482698
C7	C9	1.383787
C8	C11	1.489527
C8	C9	1.399040
C10	C12	1.506372
C10	H28	1.091396
C10	H29	1.088683
C11	C17	1.527756
C11	H30	1.092406
C11	H31	1.090635
C12	C15	1.391744
C12	C16	1.389611
C14	H33	1.086700
C14	H35	1.086271
C14	H34	1.085343
C15	C19	1.384601
C15	H36	1.082691
C16	C20	1.385424
C16	H37	1.084058
C17	H39	1.089982
C17	H38	1.089753
C17	H40	1.089470
C18	C20	1.388553
C18	C19	1.387789
C19	H41	1.082066
C20	H42	1.082374
C21	C24	1.388777
C21	C23	1.386579
C22	C27	1.501140
C22	C25	1.391226
C22	C26	1.391073
C23	C25	1.385234
C23	H49	1.082150
C24	C26	1.385792
C24	H43	1.082439
C25	H44	1.083447
C26	H45	1.083540
C27	H47	1.091902
C27	H46	1.089719
C27	H48	1.089709

Total SCF energy

	Value	Units
Total Energy	-1588.49725995	Eh
Nuclear Repulsion	2463.12120102	Eh
Electronic Energy	-4051.61846097	Eh
One Electron Energy	-7063.69507425	Eh
Two Electron Energy	3012.07661328	Eh
Potential Energy	-3171.48128569	Eh
Kinetic Energy	1582.98402574	Eh
Virial Ratio	2.00348281
Dispersion correction	-0.022656601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.09630	7.84430	-0.25199
y	-11.48739	11.07242	-0.41496
z	2.82450	-3.70184	-0.87734
μ [Debye]			2.54867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.49725995	Eh
Nuclear Repulsion	2463.12120102	Eh
Dispersion correction	-0.022656601	Eh

Report data

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