Tebufenpyrad_CONF112_water

Title:	Tebufenpyrad_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345491
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_CONF112_water
Cl	-1.698648	-1.763329	-1.138684
O	-1.230508	2.497174	0.610854
N	-0.620553	1.290591	-1.197978
N	-3.652958	0.969800	0.747834
N	-4.514568	-0.030210	0.851310
C	5.273616	-0.793494	0.737231
C	4.057076	-0.052541	0.193125
C	6.538511	-0.248064	0.063234
C	5.140080	-2.289537	0.428230
C	5.425388	-0.629374	2.248235
C	3.758124	-0.110568	-1.169807
C	3.210378	0.707568	0.997906
C	1.822078	1.308038	-0.888752
C	2.662606	0.552598	-1.700256
C	2.114612	1.377023	0.468345
C	0.616558	2.002756	-1.466159
C	-2.541008	0.619607	0.058127
C	-3.984796	-1.072217	0.236899
C	-1.405648	1.547866	-0.146995
C	-2.739529	-0.706615	-0.284215
C	-4.656433	-2.399681	0.146314
C	-4.001192	2.246277	1.341636
C	-6.010470	-2.459377	0.833711
H	7.422996	-0.767174	0.438629
H	6.515892	-0.381276	-1.019177
H	6.666957	0.816919	0.265568
H	6.003265	-2.834602	0.815896
H	4.245813	-2.711841	0.890361
H	5.085742	-2.484790	-0.643666
H	5.562087	0.413702	2.539442
H	4.565015	-1.021712	2.793430
H	6.304323	-1.179103	2.588978
H	4.389258	-0.682717	-1.839175
H	3.395595	0.794324	2.059871
H	2.461590	0.484087	-2.763196
H	1.487070	1.962980	1.128786
H	0.528900	3.016367	-1.079877
H	0.718139	2.084788	-2.547516
H	-0.805538	0.486875	-1.776594
H	-4.766697	-2.667035	-0.908204
H	-3.993694	-3.158319	0.571585
H	-5.042556	2.184997	1.638415
H	-3.396179	2.453602	2.219663
H	-3.889502	3.053904	0.624437
H	-6.715889	-1.750246	0.401043
H	-5.933474	-2.245976	1.899585
H	-6.436609	-3.456140	0.726692

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	1.711781
O2	C19	1.227271
N3	H39	1.007460
N3	C16	1.452427
N3	C19	1.336836
N4	C22	1.450262
N4	C17	1.354534
N4	N5	1.324046
N5	C18	1.320582
C6	C8	1.533534
C6	C10	1.527450
C6	C9	1.533446
C6	C7	1.524806
C7	C11	1.396540
C7	C12	1.393677
C8	H26	1.091616
C8	H25	1.090812
C8	H24	1.092113
C9	H29	1.090888
C9	H28	1.091613
C9	H27	1.092002
C10	H32	1.091254
C10	H31	1.091517
C10	H30	1.091557
C11	C14	1.386119
C11	H33	1.083392
C12	H34	1.081481
C12	C15	1.388995
C13	C14	1.391300
C13	C15	1.389981
C13	C16	1.506423
C14	H35	1.083948
C15	H36	1.083207
C16	H38	1.089211
C16	H37	1.088258
C17	C19	1.480805
C17	C20	1.384006
C18	C20	1.398540
C18	C21	1.490457
C21	H40	1.093455
C21	H41	1.093440
C21	C23	1.519702
C22	H44	1.085869
C22	H42	1.084561
C22	H43	1.086258
C23	H45	1.089809
C23	H46	1.089750
C23	H47	1.089304

Solvation input


CPCM Dielectric	-0.02822922Eh
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	-1400.17370001	Eh
Nuclear Repulsion	2030.22158178	Eh
Electronic Energy	-3430.39528178	Eh
One Electron Energy	-5945.44863962	Eh
Two Electron Energy	2515.05335784	Eh
Potential Energy	-2795.41348089	Eh
Kinetic Energy	1395.23978088	Eh
Virial Ratio	2.00353625
Dispersion correction	-0.021818860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.75568	-24.18779	0.56789
y	-4.46350	3.81783	-0.64567
z	9.41565	-10.62503	-1.20938
μ [Debye]			3.77180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17370001	Eh
Final Single Point Energy	-1400.19551887
CPCM Dielectric	-0.02822922	Eh
Nuclear Repulsion	2030.22158178	Eh
Dispersion correction	-0.021818860	Eh

Report data

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