Tebufenpyrad_CONF104_water

Title:	Tebufenpyrad_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345494
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_CONF104_water
Cl	-1.428374	-1.727627	-0.733855
O	-1.294532	2.480192	0.893971
N	-0.655121	1.455114	-1.023226
N	-3.793735	0.994482	0.611936
N	-4.616204	-0.043050	0.662025
C	5.332274	-0.852769	0.584475
C	4.079576	-0.106572	0.138941
C	5.128218	-1.590609	1.906290
C	6.475564	0.152511	0.767464
C	5.725586	-1.879329	-0.484551
C	4.082747	0.613584	-1.057613
C	2.899988	-0.096224	0.879937
C	1.795351	1.326428	-0.732091
C	2.965018	1.312778	-1.485769
C	1.778754	0.606069	0.455533
C	0.608677	2.137065	-1.191576
C	-2.579727	0.661001	0.123598
C	-3.950572	-1.091621	0.211591
C	-1.454119	1.617894	0.036558
C	-2.656229	-0.691950	-0.143057
C	-4.540741	-2.456814	0.110566
C	-4.257457	2.288767	1.064689
C	-5.964977	-2.557677	0.631079
H	6.047702	-2.110297	2.180434
H	4.884008	-0.910448	2.724266
H	4.337266	-2.340299	1.843402
H	7.384639	-0.359618	1.089996
H	6.708044	0.680322	-0.158651
H	6.227407	0.899155	1.524040
H	6.622658	-2.421327	-0.177841
H	4.932148	-2.612399	-0.641643
H	5.941412	-1.410214	-1.445449
H	4.970586	0.632368	-1.678210
H	2.834777	-0.639618	1.812672
H	3.004559	1.855464	-2.423312
H	0.889873	0.582844	1.074141
H	0.566470	3.084845	-0.655259
H	0.721057	2.386391	-2.246258
H	-0.856252	0.714652	-1.677492
H	-4.506374	-2.777269	-0.934343
H	-3.899248	-3.158015	0.650995
H	-3.956086	3.070092	0.373067
H	-5.341681	2.255810	1.098575
H	-3.878648	2.517692	2.057953
H	-6.329472	-3.578137	0.519973
H	-6.643077	-1.903251	0.084019
H	-6.028504	-2.296818	1.687221

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	1.711519
O2	C19	1.226451
N3	C16	1.445885
N3	C19	1.337175
N3	H39	1.008366
N4	C17	1.350370
N4	C22	1.447480
N4	N5	1.324929
N5	C18	1.321158
C6	C7	1.524652
C6	C10	1.533407
C6	C8	1.527495
C6	C9	1.533357
C7	C12	1.393058
C7	C11	1.396559
C8	H25	1.091486
C8	H24	1.091183
C8	H26	1.091602
C9	H28	1.091018
C9	H29	1.091543
C9	H27	1.092117
C10	H32	1.090860
C10	H30	1.092049
C10	H31	1.091610
C11	H33	1.083398
C11	C14	1.386185
C12	C15	1.389424
C12	H34	1.081445
C13	C14	1.391524
C13	C15	1.389116
C13	C16	1.508792
C14	H35	1.084001
C15	H36	1.083201
C16	H38	1.089563
C16	H37	1.089818
C17	C19	1.479937
C17	C20	1.381099
C18	C20	1.400299
C18	C21	1.490724
C21	H40	1.093484
C21	C23	1.519722
C21	H41	1.093279
C22	H42	1.086110
C22	H44	1.087417
C22	H43	1.085254
C23	H47	1.089733
C23	H45	1.089284
C23	H46	1.089664

Solvation input


CPCM Dielectric	-0.03102777Eh
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	-1400.17423592	Eh
Nuclear Repulsion	2036.03656992	Eh
Electronic Energy	-3436.21080585	Eh
One Electron Energy	-5956.95346869	Eh
Two Electron Energy	2520.74266284	Eh
Potential Energy	-2795.41652927	Eh
Kinetic Energy	1395.24229334	Eh
Virial Ratio	2.00353483
Dispersion correction	-0.022321293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.17786	-23.62294	0.55492
y	-4.79053	4.41895	-0.37158
z	5.97649	-7.44090	-1.46440
μ [Debye]			4.09102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17423592	Eh
Final Single Point Energy	-1400.19655722
CPCM Dielectric	-0.03102777	Eh
Nuclear Repulsion	2036.03656992	Eh
Dispersion correction	-0.022321293	Eh

Report data

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