Tebufenpyrad_CONF18_water

Title:	Tebufenpyrad_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345483
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_CONF18_water
Cl	-1.283335	-1.627162	-0.082692
O	-1.459705	2.793421	0.629451
N	-0.733440	1.483877	-1.074888
N	-3.880749	1.141711	0.540795
N	-4.641305	0.085711	0.791660
C	5.096621	-1.000602	0.511952
C	3.899771	-0.170368	0.061541
C	5.107782	-1.227291	2.022389
C	6.390139	-0.275113	0.122704
C	5.054217	-2.367855	-0.181175
C	2.939195	0.317962	0.946602
C	3.731469	0.129709	-1.290976
C	1.701671	1.361856	-0.847958
C	1.860358	1.069517	0.501797
C	2.653204	0.878347	-1.738582
C	0.521828	2.162458	-1.334329
C	-2.627182	0.794709	0.182726
C	-3.889728	-0.986886	0.610669
C	-1.552863	1.784827	-0.062642
C	-2.606872	-0.586019	0.218874
C	-4.409097	-2.373325	0.766139
C	-4.441635	2.470502	0.684375
C	-4.727175	-3.026021	-0.576600
H	5.978674	-1.824498	2.297409
H	5.167743	-0.290233	2.578889
H	4.222655	-1.766758	2.364597
H	7.260313	-0.856628	0.434569
H	6.466730	-0.124122	-0.954964
H	6.454789	0.703337	0.602201
H	5.093901	-2.278120	-1.267531
H	5.906513	-2.976825	0.127782
H	4.144959	-2.914932	0.075080
H	3.018952	0.119485	2.006655
H	4.449166	-0.228254	-2.019182
H	1.140412	1.433891	1.225608
H	2.552071	1.086463	-2.797415
H	0.491197	3.141539	-0.859502
H	0.605296	2.335281	-2.407148
H	-0.887661	0.628403	-1.587308
H	-3.673540	-2.977305	1.301617
H	-5.305360	-2.348966	1.387353
H	-4.174252	2.909711	1.643656
H	-4.101958	3.119564	-0.118201
H	-5.522154	2.381465	0.623841
H	-5.490963	-2.464466	-1.115088
H	-5.098076	-4.040996	-0.432777
H	-3.843600	-3.084254	-1.212914

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	1.710752
O2	C19	1.226757
N3	H39	1.009056
N3	C16	1.450338
N3	C19	1.336663
N4	C17	1.349094
N4	C22	1.449446
N4	N5	1.325336
N5	C18	1.322154
C6	C8	1.527394
C6	C9	1.533309
C6	C10	1.533494
C6	C7	1.524667
C7	C11	1.394455
C7	C12	1.395591
C8	H25	1.091497
C8	H24	1.091213
C8	H26	1.091596
C9	H27	1.092072
C9	H29	1.091541
C9	H28	1.090886
C10	H30	1.090778
C10	H32	1.091655
C10	H31	1.092111
C11	H33	1.081419
C11	C14	1.388011
C12	H34	1.083287
C12	C15	1.386891
C13	C15	1.390110
C13	C14	1.390137
C13	C16	1.506503
C14	H35	1.083971
C15	H36	1.083821
C16	H38	1.089851
C16	H37	1.088576
C17	C19	1.481452
C17	C20	1.381350
C18	C20	1.399970
C18	C21	1.488667
C21	H40	1.092050
C21	H41	1.090774
C21	C23	1.526478
C22	H42	1.088402
C22	H44	1.085870
C22	H43	1.086642
C23	H47	1.090409
C23	H45	1.090269
C23	H46	1.090150

Solvation input


CPCM Dielectric	-0.03105229Eh
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	-1400.17451251	Eh
Nuclear Repulsion	2053.06228674	Eh
Electronic Energy	-3453.23679925	Eh
One Electron Energy	-5990.92819899	Eh
Two Electron Energy	2537.69139974	Eh
Potential Energy	-2795.41450939	Eh
Kinetic Energy	1395.23999688	Eh
Virial Ratio	2.00353668
Dispersion correction	-0.022768275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.76944	-24.12628	0.64316
y	-7.56915	6.90946	-0.65970
z	0.64178	-2.08723	-1.44545
μ [Debye]			4.35692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17451251	Eh
Final Single Point Energy	-1400.19728079
CPCM Dielectric	-0.03105229	Eh
Nuclear Repulsion	2053.06228674	Eh
Dispersion correction	-0.022768275	Eh

Report data

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