Tebufenpyrad_CONF4_octanol

Title:	Tebufenpyrad_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345503
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_CONF4_octanol
Cl	-1.629075	-1.411860	1.267587
O	-1.385915	2.276244	-1.399098
N	-0.659509	1.634725	0.647550
N	-3.882623	0.950575	-0.775658
N	-4.750696	-0.021348	-0.544823
C	5.250769	-1.074230	-0.415988
C	4.052630	-0.182246	-0.111491
C	6.421970	-0.816336	0.530602
C	5.724556	-0.811173	-1.850680
C	4.833872	-2.544077	-0.279754
C	2.892089	-0.290061	-0.884506
C	4.043795	0.756361	0.914723
C	1.785355	1.441929	0.381175
C	1.782360	0.500721	-0.646856
C	2.928003	1.551201	1.158615
C	0.600880	2.342999	0.627243
C	-2.678642	0.705617	-0.213450
C	-4.127865	-0.942601	0.168900
C	-1.519221	1.613135	-0.379536
C	-2.814024	-0.522831	0.407534
C	-4.785033	-2.213385	0.582797
C	-4.309503	2.099313	-1.547005
C	-4.347059	-3.404494	-0.265487
H	7.255001	-1.472679	0.272306
H	6.787716	0.210242	0.465638
H	6.163691	-1.016742	1.572331
H	6.584260	-1.440857	-2.090864
H	4.948396	-1.027100	-2.586453
H	6.028187	0.229043	-1.984554
H	4.479022	-2.764323	0.729150
H	4.037811	-2.812149	-0.976139
H	5.681002	-3.202543	-0.484898
H	2.847626	-1.005629	-1.696859
H	4.908639	0.882622	1.551952
H	0.911817	0.383932	-1.281396
H	2.957760	2.267750	1.971883
H	0.720514	2.859064	1.580567
H	0.547818	3.115341	-0.140093
H	-0.850718	1.077226	1.465234
H	-4.565717	-2.411485	1.634568
H	-5.866181	-2.085592	0.508234
H	-3.872109	2.090702	-2.542733
H	-5.390504	2.043196	-1.633439
H	-4.045279	3.026386	-1.044527
H	-3.273076	-3.578526	-0.192082
H	-4.589246	-3.249842	-1.317378
H	-4.850902	-4.314290	0.062530

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	1.712941
O2	C19	1.223516
N3	C16	1.445906
N3	C19	1.339581
N3	H39	1.007955
N4	C17	1.351167
N4	C22	1.448034
N4	N5	1.323431
N5	C18	1.321373
C6	C9	1.533628
C6	C10	1.533888
C6	C8	1.527826
C6	C7	1.524431
C7	C11	1.398582
C7	C12	1.390747
C8	H26	1.091820
C8	H24	1.091533
C8	H25	1.091720
C9	H29	1.091862
C9	H28	1.091059
C9	H27	1.092374
C10	H30	1.091931
C10	H31	1.091113
C10	H32	1.092378
C11	C14	1.383225
C11	H33	1.083481
C12	H34	1.081646
C12	C15	1.391490
C13	C15	1.386361
C13	C14	1.393818
C13	C16	1.508462
C14	H35	1.083571
C15	H36	1.084312
C16	H37	1.090625
C16	H38	1.090015
C17	C19	1.481699
C17	C20	1.383125
C18	C20	1.399761
C18	C21	1.489319
C21	H40	1.092504
C21	H41	1.091225
C21	C23	1.526482
C22	H44	1.087089
C22	H43	1.085902
C22	H42	1.087595
C23	H46	1.090434
C23	H45	1.090465
C23	H47	1.090496

Solvation input


CPCM Dielectric	-0.02476479Eh
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	-1400.18450457	Eh
Nuclear Repulsion	2039.17345445	Eh
Electronic Energy	-3439.35795902	Eh
One Electron Energy	-5963.07648733	Eh
Two Electron Energy	2523.71852831	Eh
Potential Energy	-2795.41751282	Eh
Kinetic Energy	1395.23300824	Eh
Virial Ratio	2.00354887
Dispersion correction	-0.022365338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.54289	-26.96637	0.57651
y	-8.76780	8.69569	-0.07212
z	-6.55103	7.78428	1.23325
μ [Debye]			3.46512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.18450457	Eh
Final Single Point Energy	-1400.20686991
CPCM Dielectric	-0.02476479	Eh
Nuclear Repulsion	2039.17345445	Eh
Dispersion correction	-0.022365338	Eh

Report data

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