Tebufenpyrad_CONF30_water

Title:	Tebufenpyrad_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345482
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_CONF30_water
Cl	-1.299070	-1.569443	-0.638284
O	-1.493696	2.672407	0.812289
N	-0.707643	1.645156	-1.052463
N	-3.901968	1.063308	0.409828
N	-4.667167	-0.016728	0.469715
C	4.984491	-1.115733	0.513151
C	3.855026	-0.201959	0.052188
C	5.975878	-1.422899	-0.607129
C	4.392364	-2.440571	1.008797
C	5.745288	-0.439828	1.660448
C	3.770218	0.310338	-1.237803
C	2.840944	0.153967	0.948872
C	1.713721	1.476355	-0.727403
C	2.715257	1.133976	-1.621824
C	1.793051	0.972715	0.570805
C	0.558274	2.346348	-1.148458
C	-2.642281	0.776001	0.020702
C	-3.912868	-1.047793	0.127880
C	-1.563506	1.787759	-0.035237
C	-2.623510	-0.591802	-0.170899
C	-4.419519	-2.447372	0.119305
C	-4.467806	2.357638	0.728813
C	-3.978338	-3.235676	1.349819
H	6.462809	-0.522391	-0.985730
H	6.760067	-2.082008	-0.231323
H	5.501207	-1.929786	-1.449349
H	3.835336	-2.946105	0.217701
H	5.188125	-3.112518	1.337027
H	3.717166	-2.297983	1.853465
H	6.559647	-1.080314	2.006012
H	6.181205	0.508914	1.341964
H	5.100736	-0.239744	2.517523
H	4.524413	0.070819	-1.974923
H	2.865312	-0.214940	1.967060
H	2.677893	1.507879	-2.638478
H	1.031767	1.225145	1.299692
H	0.502689	3.244782	-0.536217
H	0.693973	2.675374	-2.178495
H	-0.840024	0.876206	-1.692093
H	-5.508740	-2.426612	0.066370
H	-4.071614	-2.953304	-0.783837
H	-5.547840	2.263217	0.691886
H	-4.175092	2.682105	1.724160
H	-4.159057	3.101314	0.000175
H	-2.892061	-3.303101	1.414749
H	-4.370858	-4.251922	1.314755
H	-4.339978	-2.768910	2.266225

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	1.711249
O2	C19	1.227101
N3	C16	1.450321
N3	C19	1.337006
N3	H39	1.008928
N4	C17	1.349361
N4	C22	1.448176
N4	N5	1.324988
N5	C18	1.322465
C6	C9	1.533452
C6	C10	1.533607
C6	C8	1.527163
C6	C7	1.524192
C7	C12	1.399674
C7	C11	1.390582
C8	H24	1.091492
C8	H25	1.091149
C8	H26	1.091596
C9	H28	1.092009
C9	H29	1.090728
C9	H27	1.091640
C10	H32	1.090898
C10	H30	1.092162
C10	H31	1.091589
C11	C14	1.392406
C11	H33	1.081446
C12	H34	1.083233
C12	C15	1.382520
C13	C14	1.385744
C13	C15	1.394737
C13	C16	1.506397
C14	H35	1.083875
C15	H36	1.083767
C16	H38	1.089793
C16	H37	1.088629
C17	C19	1.480047
C17	C20	1.381285
C18	C20	1.399872
C18	C21	1.488486
C21	H41	1.092095
C21	H40	1.090704
C21	C23	1.526509
C22	H44	1.085953
C22	H43	1.087049
C22	H42	1.084782
C23	H47	1.090162
C23	H45	1.090303
C23	H46	1.089980

Solvation input


CPCM Dielectric	-0.03058983Eh
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	-1400.17461231	Eh
Nuclear Repulsion	2058.83303840	Eh
Electronic Energy	-3459.00765071	Eh
One Electron Energy	-6002.49688669	Eh
Two Electron Energy	2543.48923598	Eh
Potential Energy	-2795.42372695	Eh
Kinetic Energy	1395.24911464	Eh
Virial Ratio	2.00353019
Dispersion correction	-0.022824870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.58756	-24.92220	0.66536
y	-8.64005	8.18661	-0.45345
z	7.04784	-8.42523	-1.37738
μ [Debye]			4.05535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17461231	Eh
Final Single Point Energy	-1400.19743718
CPCM Dielectric	-0.03058983	Eh
Nuclear Repulsion	2058.8330384	Eh
Dispersion correction	-0.022824870	Eh

Report data

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