Tebufenpyrad_CONF5_octanol

Title:	Tebufenpyrad_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345499
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_CONF5_octanol
Cl	-1.621564	-1.816817	-0.263792
O	-1.339123	2.653935	0.514074
N	-0.689828	1.193335	-1.089150
N	-3.839471	1.199795	0.629258
N	-4.694119	0.225775	0.897837
C	5.369118	-0.807638	0.586806
C	4.097524	-0.129991	0.087087
C	6.559393	0.139825	0.390953
C	5.606287	-2.092956	-0.215471
C	5.287208	-1.172894	2.068012
C	4.008149	0.290897	-1.240739
C	2.987812	0.097083	0.899007
C	1.769090	1.137955	-0.909840
C	2.868788	0.910052	-1.730271
C	1.845484	0.718753	0.412326
C	0.549824	1.847498	-1.444154
C	-2.656078	0.732112	0.175959
C	-4.082976	-0.915819	0.634234
C	-1.504456	1.617822	-0.114920
C	-2.791553	-0.643960	0.167561
C	-4.752708	-2.235595	0.799151
C	-4.255479	2.571776	0.832900
C	-5.293781	-2.785135	-0.517629
H	6.423108	1.068607	0.948700
H	7.481444	-0.327224	0.744547
H	6.709998	0.402451	-0.657321
H	6.513242	-2.595437	0.128499
H	4.775876	-2.792531	-0.100584
H	5.728109	-1.895070	-1.281582
H	4.479162	-1.876642	2.277067
H	6.218193	-1.648478	2.382026
H	5.142174	-0.295881	2.701996
H	4.838997	0.132348	-1.917756
H	2.996344	-0.207228	1.936889
H	2.837219	1.218321	-2.769258
H	1.012980	0.878864	1.087361
H	0.515861	2.872563	-1.075479
H	0.605591	1.910254	-2.531661
H	-0.911516	0.343196	-1.583335
H	-4.049105	-2.949159	1.233771
H	-5.568461	-2.126335	1.515602
H	-3.781790	3.002350	1.711945
H	-4.023644	3.181131	-0.036904
H	-5.331479	2.563055	0.977360
H	-6.031085	-2.109116	-0.951953
H	-5.777266	-3.750121	-0.361778
H	-4.498910	-2.928369	-1.250562

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	1.711880
O2	C19	1.223315
N3	H39	1.008018
N3	C16	1.445923
N3	C19	1.339004
N4	C17	1.350787
N4	C22	1.448055
N4	N5	1.323357
N5	C18	1.321446
C6	C7	1.525082
C6	C9	1.533604
C6	C10	1.527774
C6	C8	1.533884
C7	C12	1.393642
C7	C11	1.395800
C8	H26	1.091115
C8	H24	1.091921
C8	H25	1.092402
C9	H29	1.091143
C9	H27	1.092415
C9	H28	1.091873
C10	H32	1.091844
C10	H31	1.091567
C10	H30	1.091743
C11	C14	1.386051
C11	H33	1.083420
C12	C15	1.388613
C12	H34	1.081609
C13	C14	1.390821
C13	C15	1.389133
C13	C16	1.508493
C14	H35	1.084214
C15	H36	1.083684
C16	H38	1.090743
C16	H37	1.089878
C17	C19	1.481663
C17	C20	1.382750
C18	C20	1.399809
C18	C21	1.489143
C21	H41	1.091189
C21	H40	1.092303
C21	C23	1.525996
C22	H44	1.085689
C22	H42	1.087426
C22	H43	1.087023
C23	H47	1.090654
C23	H45	1.090530
C23	H46	1.090525

Solvation input


CPCM Dielectric	-0.02500900Eh
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	-1400.18451730	Eh
Nuclear Repulsion	2033.77729039	Eh
Electronic Energy	-3433.96180769	Eh
One Electron Energy	-5952.27833812	Eh
Two Electron Energy	2518.31653043	Eh
Potential Energy	-2795.42385276	Eh
Kinetic Energy	1395.23933545	Eh
Virial Ratio	2.00354433
Dispersion correction	-0.022310670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.40860	-25.88471	0.52390
y	-4.82471	4.24330	-0.58141
z	2.10799	-3.34728	-1.23929
μ [Debye]			3.72558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1845173	Eh
Final Single Point Energy	-1400.20682797
CPCM Dielectric	-0.025009	Eh
Nuclear Repulsion	2033.77729039	Eh
Dispersion correction	-0.022310670	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License