Tebufenpyrad_CONF54_octanol

Title:	Tebufenpyrad_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345498
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_CONF54_octanol
Cl	-1.793837	-1.162446	1.676604
O	-1.237381	2.147248	-1.487453
N	-0.648283	1.683810	0.644213
N	-3.726868	0.795053	-1.021526
N	-4.623876	-0.136727	-0.746523
C	5.178804	-1.110400	-0.430094
C	3.984645	-0.193923	-0.184449
C	6.471197	-0.365973	-0.072566
C	5.272588	-1.562569	-1.886658
C	5.050748	-2.357445	0.453284
C	3.093326	0.176428	-1.189875
C	3.748597	0.316068	1.093657
C	1.789836	1.516536	0.343429
C	2.018255	1.016424	-0.933538
C	2.673090	1.151263	1.353757
C	0.608997	2.408223	0.631773
C	-2.607018	0.666782	-0.273020
C	-4.109774	-0.914654	0.189638
C	-1.438320	1.563812	-0.430038
C	-2.835914	-0.443447	0.522078
C	-4.834446	-2.098598	0.728503
C	-4.045551	1.782754	-2.031702
C	-4.300458	-3.419251	0.180393
H	6.490438	-0.053276	0.972542
H	7.339562	-1.008104	-0.236425
H	6.598187	0.526462	-0.688579
H	6.141201	-2.210823	-2.015391
H	4.395141	-2.131379	-2.200693
H	5.392733	-0.722086	-2.573000
H	4.135252	-2.909742	0.231575
H	5.893504	-3.031783	0.285389
H	5.038537	-2.109470	1.515840
H	3.225680	-0.183739	-2.201144
H	4.412671	0.061180	1.910919
H	1.356460	1.285688	-1.747667
H	2.523402	1.526750	2.359827
H	0.725731	2.878917	1.607873
H	0.541810	3.211409	-0.100790
H	-0.868411	1.179572	1.488068
H	-4.769756	-2.100896	1.819158
H	-5.891946	-1.997488	0.479098
H	-3.858929	2.789513	-1.668017
H	-3.473064	1.615201	-2.941002
H	-5.103316	1.679697	-2.254219
H	-4.382564	-3.457598	-0.906201
H	-4.866509	-4.257757	0.587553
H	-3.253038	-3.571744	0.442092

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	1.713422
O2	C19	1.224296
N3	C16	1.451097
N3	C19	1.338870
N3	H39	1.007375
N4	C17	1.353063
N4	C22	1.448298
N4	N5	1.322295
N5	C18	1.321313
C6	C7	1.525217
C6	C9	1.528015
C6	C10	1.533583
C6	C8	1.533714
C7	C11	1.393733
C7	C12	1.396196
C8	H25	1.092355
C8	H26	1.091805
C8	H24	1.091055
C9	H29	1.091747
C9	H27	1.091464
C9	H28	1.091822
C10	H31	1.092318
C10	H32	1.091176
C10	H30	1.091934
C11	H33	1.081620
C11	C14	1.388193
C12	H34	1.083457
C12	C15	1.386333
C13	C15	1.390800
C13	C14	1.390299
C13	C16	1.507524
C14	H35	1.083181
C15	H36	1.084239
C16	H37	1.089932
C16	H38	1.089160
C17	C19	1.481611
C17	C20	1.384624
C18	C20	1.398310
C18	C21	1.489043
C21	H41	1.091207
C21	H40	1.092574
C21	C23	1.526333
C22	H42	1.086581
C22	H44	1.085818
C22	H43	1.087493
C23	H47	1.090334
C23	H45	1.090366
C23	H46	1.090544

Solvation input


CPCM Dielectric	-0.02337409Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.18385856	Eh
Nuclear Repulsion	2039.68185786	Eh
Electronic Energy	-3439.86571641	Eh
One Electron Energy	-5964.24391781	Eh
Two Electron Energy	2524.37820140	Eh
Potential Energy	-2795.42254812	Eh
Kinetic Energy	1395.23868956	Eh
Virial Ratio	2.00354432
Dispersion correction	-0.022137030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.90268	-27.35983	0.54285
y	-9.97471	9.90224	-0.07246
z	-7.16518	8.38025	1.21508
μ [Debye]			3.38770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.18385856	Eh
Final Single Point Energy	-1400.20599559
CPCM Dielectric	-0.02337409	Eh
Nuclear Repulsion	2039.68185786	Eh
Dispersion correction	-0.022137030	Eh

Report data

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