Tebufenpyrad_CONF149_octanol

Title:	Tebufenpyrad_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345508
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Tebufenpyrad_CONF149_octanol
Cl	-3.584141	-0.290930	-2.369353
O	-0.682707	1.706991	0.510479
N	-0.570449	0.548775	-1.419795
N	-2.688593	-0.206158	1.372706
N	-3.844826	-0.845743	1.450591
C	5.423958	-0.226473	1.189030
C	4.178090	0.177539	0.406636
C	6.342130	-1.048089	0.275657
C	5.018929	-1.078532	2.397909
C	6.207685	0.983227	1.696178
C	3.324246	-0.807279	-0.101471
C	3.837526	1.502197	0.152363
C	1.858776	0.846879	-1.074267
C	2.191559	-0.483260	-0.827549
C	2.695034	1.830423	-0.570642
C	0.634696	1.206857	-1.878747
C	-2.354861	0.095295	0.099500
C	-4.307770	-0.968269	0.218768
C	-1.129340	0.853015	-0.242682
C	-3.394065	-0.390909	-0.671753
C	-5.621385	-1.601137	-0.085102
C	-1.948117	0.057201	2.589851
C	-6.725057	-0.573653	-0.321061
H	5.859558	-1.961659	-0.075437
H	6.645656	-0.474562	-0.602500
H	7.248849	-1.342431	0.809388
H	5.903563	-1.379604	2.963856
H	4.365247	-0.525009	3.075026
H	4.496886	-1.990486	2.104309
H	6.564640	1.616497	0.881577
H	5.617066	1.604469	2.372552
H	7.085823	0.646774	2.250472
H	3.545524	-1.854746	0.065754
H	4.454442	2.310013	0.522250
H	1.560814	-1.280589	-1.204371
H	2.457784	2.874866	-0.738543
H	0.489465	2.288717	-1.872561
H	0.769030	0.916107	-2.921082
H	-0.911077	-0.235888	-1.951265
H	-5.522196	-2.240751	-0.964923
H	-5.896800	-2.253207	0.745339
H	-2.408013	-0.529611	3.379968
H	-0.908759	-0.246701	2.486847
H	-1.991031	1.110829	2.858174
H	-7.670646	-1.069923	-0.542498
H	-6.491492	0.081566	-1.161045
H	-6.875487	0.052074	0.559295

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	C20	1.711131
O2	C19	1.223114
N3	H39	1.007067
N3	C16	1.447786
N3	C19	1.338102
N4	C17	1.350298
N4	C22	1.448829
N4	N5	1.323635
N5	C18	1.321634
C6	C10	1.528006
C6	C7	1.525632
C6	C8	1.533735
C6	C9	1.533441
C7	C12	1.391171
C7	C11	1.398960
C8	H25	1.091889
C8	H26	1.092541
C8	H24	1.091216
C9	H27	1.092482
C9	H28	1.091868
C9	H29	1.091050
C10	H30	1.091798
C10	H32	1.091590
C10	H31	1.091904
C11	H33	1.083566
C11	C14	1.383892
C12	H34	1.081651
C12	C15	1.391315
C13	C15	1.385758
C13	C14	1.393156
C13	C16	1.508358
C14	H35	1.084236
C15	H36	1.084131
C16	H38	1.090433
C16	H37	1.091582
C17	C19	1.480922
C17	C20	1.382451
C18	C21	1.489444
C18	C20	1.400439
C21	H41	1.091183
C21	H40	1.092259
C21	C23	1.526267
C22	H44	1.088104
C22	H43	1.087764
C22	H42	1.086341
C23	H45	1.090622
C23	H46	1.090613
C23	H47	1.090500

Solvation input


CPCM Dielectric	-0.02782020Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.18455019	Eh
Nuclear Repulsion	2027.83226865	Eh
Electronic Energy	-3428.01681884	Eh
One Electron Energy	-5940.62741116	Eh
Two Electron Energy	2512.61059232	Eh
Potential Energy	-2795.41804913	Eh
Kinetic Energy	1395.23349894	Eh
Virial Ratio	2.00354855
Dispersion correction	-0.022244776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.27908	-31.53389	0.74519
y	-3.89958	2.90878	-0.99080
z	15.68149	-16.52279	-0.84129
μ [Debye]			3.80826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.18455019	Eh
Final Single Point Energy	-1400.20679497
CPCM Dielectric	-0.0278202	Eh
Nuclear Repulsion	2027.83226865	Eh
Dispersion correction	-0.022244776	Eh

Report data

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