Tebufenpyrad_CONF120_octanol

Title:	Tebufenpyrad_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345512
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_CONF120_octanol
Cl	-1.367736	-1.770692	-0.339702
O	-1.499735	2.594869	0.747095
N	-0.634521	1.377889	-0.960958
N	-3.926868	1.017795	0.355763
N	-4.729912	-0.030349	0.450847
C	5.340529	-0.886808	0.542683
C	4.114996	-0.108524	0.075874
C	6.404299	-0.999579	-0.547914
C	4.920095	-2.303724	0.950929
C	5.962325	-0.174973	1.750386
C	4.006026	0.440584	-1.197057
C	3.035172	0.080632	0.945828
C	1.810024	1.333237	-0.714665
C	2.871919	1.147656	-1.585514
C	1.906774	0.783285	0.562808
C	0.594678	2.120174	-1.133927
C	-2.658729	0.663729	0.060275
C	-3.998052	-1.106849	0.230014
C	-1.547085	1.641072	-0.017944
C	-2.678172	-0.714662	-0.029004
C	-4.558249	-2.487976	0.264750
C	-4.476201	2.340751	0.562657
C	-6.058357	-2.534347	0.505489
H	7.257802	-1.566666	-0.172075
H	6.034174	-1.520637	-1.433052
H	6.778954	-0.023622	-0.862926
H	4.190787	-2.299963	1.762477
H	4.479926	-2.845561	0.111387
H	5.786249	-2.873768	1.294558
H	6.278779	0.838417	1.495095
H	5.268511	-0.104186	2.589632
H	6.842632	-0.718454	2.101109
H	4.805346	0.325265	-1.916482
H	3.070943	-0.326514	1.949293
H	2.822512	1.558861	-2.587555
H	1.097843	0.910098	1.273335
H	0.520454	3.044011	-0.561016
H	0.683813	2.407625	-2.182808
H	-0.778438	0.591685	-1.576394
H	-4.318924	-2.990883	-0.676466
H	-4.041797	-3.060539	1.040692
H	-4.055075	3.050753	-0.145121
H	-5.548870	2.279620	0.397521
H	-4.290701	2.691119	1.577273
H	-6.402254	-3.568233	0.523080
H	-6.609773	-2.014899	-0.278572
H	-6.328234	-2.079175	1.458481

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	1.711425
O2	C19	1.223624
N3	H39	1.008757
N3	C16	1.446318
N3	C19	1.338400
N4	C17	1.349390
N4	C22	1.447337
N4	N5	1.323830
N5	C18	1.320318
C6	C7	1.524981
C6	C9	1.533323
C6	C8	1.527654
C6	C10	1.533586
C7	C12	1.399507
C7	C11	1.390592
C8	H25	1.091771
C8	H24	1.091471
C8	H26	1.091829
C9	H29	1.092362
C9	H27	1.091107
C9	H28	1.091864
C10	H32	1.092391
C10	H30	1.091914
C10	H31	1.091202
C11	H33	1.081565
C11	C14	1.391779
C12	C15	1.383368
C12	H34	1.083508
C13	C15	1.394183
C13	C14	1.385799
C13	C16	1.507354
C14	H35	1.084259
C15	H36	1.084112
C16	H38	1.091203
C16	H37	1.089592
C17	C19	1.482252
C17	C20	1.381416
C18	C21	1.490818
C18	C20	1.401065
C21	C23	1.520010
C21	H41	1.093909
C21	H40	1.093654
C22	H44	1.089318
C22	H43	1.087026
C22	H42	1.087382
C23	H47	1.090050
C23	H45	1.089722
C23	H46	1.090247

Solvation input


CPCM Dielectric	-0.02571839Eh
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	-1400.18477370	Eh
Nuclear Repulsion	2030.03510875	Eh
Electronic Energy	-3430.21988245	Eh
One Electron Energy	-5944.86187067	Eh
Two Electron Energy	2514.64198822	Eh
Potential Energy	-2795.41531471	Eh
Kinetic Energy	1395.23054101	Eh
Virial Ratio	2.00355083
Dispersion correction	-0.022151142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.77692	-23.12810	0.64882
y	-4.99296	4.56723	-0.42573
z	4.20358	-5.49000	-1.28642
μ [Debye]			3.81870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1847737	Eh
Final Single Point Energy	-1400.20692484
CPCM Dielectric	-0.02571839	Eh
Nuclear Repulsion	2030.03510875	Eh
Dispersion correction	-0.022151142	Eh

Report data

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