Tebufenpyrad_CONF7_octanol

Title:	Tebufenpyrad_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345497
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_CONF7_octanol
Cl	-1.379594	-1.674588	-0.243939
O	-1.516105	2.690789	0.823211
N	-0.711147	1.473541	-0.912956
N	-3.940258	1.085389	0.550790
N	-4.724851	0.029001	0.695810
C	5.205017	-0.967877	0.496640
C	3.979020	-0.148399	0.108216
C	5.292689	-2.203761	-0.407393
C	5.151684	-1.438470	1.949039
C	6.466301	-0.114851	0.313682
C	3.873102	0.380692	-1.178940
C	2.927458	0.105875	0.987531
C	1.728224	1.375866	-0.682736
C	2.770113	1.125987	-1.568192
C	1.822896	0.852150	0.601213
C	0.531113	2.190749	-1.102866
C	-2.684315	0.744616	0.194288
C	-3.990421	-1.040741	0.445071
C	-1.586682	1.732567	0.065804
C	-2.691037	-0.635113	0.115932
C	-4.546270	-2.421752	0.491054
C	-4.484599	2.405194	0.787271
C	-4.867406	-2.972300	-0.895760
H	6.167696	-2.805018	-0.149883
H	4.410863	-2.838489	-0.299123
H	5.381242	-1.935755	-1.461506
H	6.047146	-2.017884	2.181022
H	5.115450	-0.604546	2.652881
H	4.291598	-2.081922	2.144204
H	6.437454	0.778076	0.941435
H	7.356109	-0.685368	0.589397
H	6.597338	0.211099	-0.719296
H	4.660191	0.208792	-1.903423
H	2.953167	-0.277043	1.998691
H	2.722019	1.516058	-2.578656
H	1.032083	1.028642	1.321390
H	0.480500	3.120559	-0.537362
H	0.618066	2.466628	-2.154758
H	-0.868820	0.678583	-1.513210
H	-3.835197	-3.082786	0.991726
H	-5.449868	-2.414536	1.102760
H	-5.566394	2.325602	0.738013
H	-4.198770	2.779441	1.768258
H	-4.150540	3.102851	0.024001
H	-5.270832	-3.982913	-0.823706
H	-3.979029	-3.016466	-1.526874
H	-5.607977	-2.353242	-1.403279

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	1.711695
O2	C19	1.223452
N3	H39	1.008526
N3	C16	1.446950
N3	C19	1.338517
N4	C17	1.349301
N4	C22	1.447106
N4	N5	1.323848
N5	C18	1.321592
C6	C7	1.524954
C6	C8	1.533744
C6	C9	1.527667
C6	C10	1.533612
C7	C12	1.394142
C7	C11	1.395681
C8	H26	1.091248
C8	H24	1.092455
C8	H25	1.091888
C9	H28	1.091850
C9	H27	1.091508
C9	H29	1.091727
C10	H30	1.091890
C10	H32	1.091081
C10	H31	1.092367
C11	H33	1.083482
C11	C14	1.386927
C12	C15	1.387885
C12	H34	1.081541
C13	C15	1.389880
C13	C14	1.389966
C13	C16	1.507852
C14	H35	1.084208
C15	H36	1.084062
C16	H38	1.090939
C16	H37	1.089451
C17	C19	1.482347
C17	C20	1.381969
C18	C20	1.400452
C18	C21	1.489387
C21	H40	1.092366
C21	H41	1.091204
C21	C23	1.526265
C22	H43	1.088161
C22	H42	1.085837
C22	H44	1.086693
C23	H46	1.090628
C23	H47	1.090529
C23	H45	1.090543

Solvation input


CPCM Dielectric	-0.02568018Eh
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	-1400.18444184	Eh
Nuclear Repulsion	2043.80999790	Eh
Electronic Energy	-3443.99443973	Eh
One Electron Energy	-5972.33342727	Eh
Two Electron Energy	2528.33898754	Eh
Potential Energy	-2795.42230297	Eh
Kinetic Energy	1395.23786114	Eh
Virial Ratio	2.00354533
Dispersion correction	-0.022586948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.55605	-24.91568	0.64038
y	-6.81504	6.36957	-0.44547
z	0.41690	-1.76828	-1.35137
μ [Debye]			3.96613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.18444184	Eh
Final Single Point Energy	-1400.20702878
CPCM Dielectric	-0.02568018	Eh
Nuclear Repulsion	2043.8099979	Eh
Dispersion correction	-0.022586948	Eh

Report data

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