Tebufenpyrad_CONF39_water

Title:	Tebufenpyrad_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345480
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_CONF39_water
Cl	-1.900179	-1.853028	-0.872651
O	-1.212833	2.489773	0.612891
N	-0.677386	1.132718	-1.112165
N	-3.666593	1.061004	0.930396
N	-4.566605	0.108813	1.115869
C	5.404980	-0.677396	0.692720
C	4.128054	-0.039850	0.157851
C	5.405403	-0.783222	2.216628
C	6.606980	0.174826	0.267243
C	5.552607	-2.089259	0.113692
C	3.943175	0.105662	-1.217814
C	3.110263	0.426573	0.987990
C	1.788190	1.153954	-0.901288
C	2.796235	0.686377	-1.737739
C	1.964518	1.014868	0.470826
C	0.555362	1.804502	-1.475431
C	-2.597182	0.625946	0.222016
C	-4.105484	-0.986486	0.537172
C	-1.436257	1.495786	-0.072335
C	-2.865856	-0.706614	-0.043840
C	-4.870499	-2.262852	0.510047
C	-3.932073	2.377872	1.477443
C	-5.581967	-2.481826	-0.822556
H	6.334320	-1.248405	2.550394
H	5.340497	0.194008	2.698660
H	4.582298	-1.397061	2.587321
H	7.535049	-0.261988	0.642389
H	6.693618	0.246255	-0.817945
H	6.532809	1.189312	0.663599
H	5.622796	-2.081873	-0.974711
H	6.458953	-2.562765	0.496802
H	4.705771	-2.720505	0.389153
H	4.703285	-0.241976	-1.907098
H	3.197966	0.343464	2.062649
H	2.686730	0.776556	-2.812284
H	1.208898	1.373354	1.158737
H	0.490071	2.845298	-1.161627
H	0.617684	1.812073	-2.563036
H	-0.901751	0.297514	-1.629759
H	-4.195167	-3.097777	0.708184
H	-5.600148	-2.252386	1.320646
H	-3.293984	2.587878	2.331695
H	-3.796208	3.147797	0.723843
H	-4.967854	2.384694	1.801062
H	-6.287000	-1.675845	-1.027676
H	-6.139235	-3.418487	-0.811229
H	-4.875180	-2.526720	-1.651486

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	1.712812
O2	C19	1.227788
N3	H39	1.007873
N3	C16	1.450146
N3	C19	1.337516
N4	C22	1.450476
N4	C17	1.354517
N4	N5	1.323287
N5	C18	1.321818
C6	C8	1.527578
C6	C10	1.533109
C6	C7	1.524169
C6	C9	1.533661
C7	C11	1.395639
C7	C12	1.393765
C8	H24	1.091184
C8	H26	1.091656
C8	H25	1.091580
C9	H28	1.090982
C9	H29	1.091687
C9	H27	1.092178
C10	H31	1.091991
C10	H32	1.091550
C10	H30	1.090689
C11	C14	1.386731
C11	H33	1.083389
C12	C15	1.387905
C12	H34	1.081430
C13	C15	1.390372
C13	C14	1.390839
C13	C16	1.507554
C14	H35	1.083868
C15	H36	1.082911
C16	H38	1.089415
C16	H37	1.089033
C17	C19	1.480206
C17	C20	1.385129
C18	C20	1.397348
C18	C21	1.488319
C21	H41	1.090673
C21	H40	1.091985
C21	C23	1.526423
C22	H43	1.085890
C22	H44	1.085181
C22	H42	1.086741
C23	H47	1.090270
C23	H45	1.090299
C23	H46	1.089959

Solvation input


CPCM Dielectric	-0.02798399Eh
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	-1400.17428513	Eh
Nuclear Repulsion	2029.25731341	Eh
Electronic Energy	-3429.43159854	Eh
One Electron Energy	-5943.36217153	Eh
Two Electron Energy	2513.93057299	Eh
Potential Energy	-2795.41482334	Eh
Kinetic Energy	1395.24053821	Eh
Virial Ratio	2.00353613
Dispersion correction	-0.022000734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.11773	-26.59864	0.51909
y	-3.24260	2.58738	-0.65522
z	4.81886	-6.01704	-1.19817
μ [Debye]			3.71345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17428513	Eh
Final Single Point Energy	-1400.19628586
CPCM Dielectric	-0.02798399	Eh
Nuclear Repulsion	2029.25731341	Eh
Dispersion correction	-0.022000734	Eh

Report data

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