tolfenpyrad_CONF372_water

Title:	tolfenpyrad_CONF372_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/220436
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF372_water
Cl	2.835648	-1.914946	-0.702315
O	-3.892473	-0.051825	1.519124
O	2.540869	2.246092	1.008109
N	5.104509	0.871304	0.673431
N	1.940195	1.248128	-0.930277
N	5.971862	-0.129821	0.690083
C	3.899936	0.496344	0.192249
C	5.345445	-1.196684	0.223835
C	4.031745	-0.845796	-0.107541
C	0.708462	1.975935	-1.109943
C	6.012813	-2.517975	0.067609
C	-0.496325	1.386017	-0.414115
C	2.736349	1.410401	0.132440
C	5.518861	2.174316	1.150900
C	-0.422075	0.352300	0.509023
C	-1.750024	1.922503	-0.703770
C	6.400695	-2.808483	-1.379949
C	-2.800019	0.416699	0.832208
C	-1.566211	-0.136908	1.128026
C	-2.898131	1.451019	-0.091986
C	-5.070096	-0.260927	0.841303
C	-7.530801	-0.749301	-0.396830
C	-6.247326	0.128335	1.464012
C	-5.107517	-0.890302	-0.394122
C	-7.462557	-0.123202	0.846720
C	-6.334058	-1.125189	-1.000523
C	-8.853672	-1.005329	-1.055630
H	0.518432	2.024564	-2.181658
H	0.851126	3.006780	-0.781985
H	6.901558	-2.540793	0.699308
H	5.349048	-3.304529	0.433345
H	2.172166	0.551539	-1.621556
H	5.171163	2.957529	0.483371
H	6.603829	2.187202	1.165734
H	5.147606	2.361843	2.155785
H	0.525957	-0.110842	0.749452
H	-1.833209	2.730682	-1.421205
H	5.529581	-2.815771	-2.035849
H	7.097730	-2.060447	-1.758364
H	6.880994	-3.783891	-1.459445
H	-1.492887	-0.946511	1.843033
H	-3.856848	1.893012	-0.332285
H	-4.195243	-1.205753	-0.884983
H	-8.376037	0.181388	1.343718
H	-6.354116	-1.619978	-1.964035
H	-9.370255	-0.072432	-1.287605
H	-9.516154	-1.582766	-0.409316
H	-8.734850	-1.557212	-1.987138
H	-6.213221	0.618387	2.428871

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	1.710990
O2	C21	1.374758
O2	C18	1.372889
O3	C13	1.226127
N4	C14	1.448276
N4	C7	1.350232
N4	N6	1.324700
N5	C10	1.441925
N5	C13	1.337745
N5	H32	1.008421
N6	C8	1.322113
C7	C13	1.480882
C7	C9	1.381516
C8	C11	1.488488
C8	C9	1.399550
C10	C12	1.511189
C10	H29	1.091124
C10	H28	1.089518
C11	C17	1.526523
C11	H31	1.092252
C11	H30	1.090611
C12	C16	1.394087
C12	C15	1.387900
C14	H35	1.087562
C14	H33	1.086237
C14	H34	1.085146
C15	C19	1.389797
C15	H36	1.082160
C16	C20	1.383736
C16	H37	1.083875
C17	H38	1.090457
C17	H39	1.090236
C17	H40	1.090150
C18	C20	1.390532
C18	C19	1.384294
C19	H41	1.082621
C20	H42	1.082700
C21	C23	1.387502
C21	C24	1.387007
C22	C27	1.499852
C22	C25	1.393942
C22	C26	1.392096
C23	C25	1.386040
C23	H49	1.082713
C24	C26	1.388271
C24	H43	1.082912
C25	H44	1.083618
C26	H45	1.083316
C27	H46	1.091314
C27	H47	1.090888
C27	H48	1.089220

Solvation input


CPCM Dielectric	-0.03869760Eh
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	-1588.51249604	Eh
Nuclear Repulsion	2416.03305667	Eh
Electronic Energy	-4004.54555271	Eh
One Electron Energy	-6970.35404166	Eh
Two Electron Energy	2965.80848896	Eh
Potential Energy	-3171.41560248	Eh
Kinetic Energy	1582.90310644	Eh
Virial Ratio	2.00354374
Dispersion correction	-0.022884309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.05602	9.55824	-0.49778
y	0.08860	-0.12082	-0.03222
z	-6.60477	4.25740	-2.34738
μ [Debye]			6.09978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.51249604	Eh
CPCM Dielectric	-0.0386976	Eh
Nuclear Repulsion	2416.03305667	Eh
Dispersion correction	-0.022884309	Eh

Report data

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