Tebufenpyrad_CONF95_octanol

Title:	Tebufenpyrad_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345496
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_CONF95_octanol
Cl	-1.371764	-1.468886	1.043282
O	-1.276403	2.210983	-1.512283
N	-0.705944	1.737268	0.627932
N	-3.777460	0.806767	-0.915447
N	-4.576492	-0.235652	-0.744136
C	5.055550	-1.120543	-0.317156
C	3.895767	-0.154550	-0.096755
C	6.276489	-0.652962	0.484708
C	5.458453	-1.219325	-1.787454
C	4.637276	-2.515934	0.162998
C	3.247729	0.505469	-1.137995
C	3.432833	0.089684	1.198994
C	1.728239	1.598511	0.392203
C	2.182369	1.366199	-0.899233
C	2.372698	0.947112	1.440016
C	0.538877	2.484005	0.656793
C	-2.568905	0.623243	-0.344665
C	-3.898307	-1.139500	-0.059041
C	-1.459234	1.598784	-0.468676
C	-2.621268	-0.635796	0.221268
C	-4.483051	-2.451351	0.337117
C	-4.257749	1.952627	-1.657392
C	-4.840368	-2.516872	1.819412
H	7.114866	-1.336955	0.334992
H	6.601112	0.341632	0.171980
H	6.078265	-0.615384	1.556831
H	4.648165	-1.594947	-2.415268
H	5.781552	-0.258648	-2.193304
H	6.294835	-1.912772	-1.893079
H	4.376862	-2.523916	1.222706
H	3.772741	-2.883984	-0.393130
H	5.451751	-3.230157	0.021361
H	3.564812	0.359608	-2.161836
H	3.904857	-0.396786	2.044161
H	1.703879	1.861400	-1.736199
H	2.044438	1.113116	2.460114
H	0.621121	2.947519	1.639979
H	0.481870	3.290334	-0.072635
H	-0.937171	1.205722	1.452771
H	-5.374956	-2.630551	-0.265572
H	-3.777822	-3.250197	0.095149
H	-5.339829	1.875329	-1.711736
H	-3.997909	2.878010	-1.148893
H	-3.849120	1.968232	-2.666170
H	-5.273537	-3.486748	2.066146
H	-5.568805	-1.749746	2.084230
H	-3.963389	-2.377725	2.452350

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	1.712018
O2	C19	1.223655
N3	C16	1.451905
N3	C19	1.337600
N3	H39	1.008150
N4	C17	1.349103
N4	C22	1.447120
N4	N5	1.324552
N5	C18	1.321450
C6	C9	1.527699
C6	C10	1.533824
C6	C8	1.533724
C6	C7	1.525390
C7	C12	1.397470
C7	C11	1.392752
C8	H26	1.090941
C8	H24	1.092308
C8	H25	1.091969
C9	H29	1.091586
C9	H27	1.091700
C9	H28	1.091791
C10	H32	1.092495
C10	H30	1.091265
C10	H31	1.091861
C11	H33	1.081697
C11	C14	1.390272
C12	H34	1.083405
C12	C15	1.384616
C13	C15	1.391963
C13	C14	1.388528
C13	C16	1.506217
C14	H35	1.083831
C15	H36	1.084395
C16	H37	1.090075
C16	H38	1.088798
C17	C19	1.482710
C17	C20	1.381377
C18	C21	1.489906
C18	C20	1.401114
C21	C23	1.526161
C21	H40	1.091257
C21	H41	1.092727
C22	H43	1.087392
C22	H42	1.086198
C22	H44	1.088510
C23	H47	1.090442
C23	H46	1.090519
C23	H45	1.090492

Solvation input


CPCM Dielectric	-0.02618271Eh
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	-1400.18416014	Eh
Nuclear Repulsion	2052.56397058	Eh
Electronic Energy	-3452.74813073	Eh
One Electron Energy	-5990.08109705	Eh
Two Electron Energy	2537.33296632	Eh
Potential Energy	-2795.41686474	Eh
Kinetic Energy	1395.23270460	Eh
Virial Ratio	2.00354884
Dispersion correction	-0.022610793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.29940	-23.81226	0.48714
y	-7.12678	7.15889	0.03211
z	-0.45517	1.90142	1.44625
μ [Debye]			3.87987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.18416014	Eh
Final Single Point Energy	-1400.20677094
CPCM Dielectric	-0.02618271	Eh
Nuclear Repulsion	2052.56397058	Eh
Dispersion correction	-0.022610793	Eh

Report data

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