Tebufenpyrad_CONF41_octanol

Title:	Tebufenpyrad_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345502
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_CONF41_octanol
Cl	-1.563192	-1.530758	1.023041
O	-1.481427	2.471358	-1.142372
N	-0.687192	1.599222	0.791635
N	-3.937374	1.023836	-0.609609
N	-4.776595	0.008544	-0.480782
C	5.206782	-1.066987	-0.409300
C	3.985521	-0.202550	-0.112802
C	5.451156	-2.024652	0.763730
C	6.434402	-0.165483	-0.588137
C	5.033530	-1.899918	-1.678335
C	2.857804	-0.177059	-0.931563
C	3.964290	0.612274	1.020347
C	1.750007	1.427589	0.496892
C	1.761341	0.621231	-0.634671
C	2.869179	1.407581	1.321826
C	0.571370	2.311723	0.821105
C	-2.709194	0.737599	-0.125412
C	-4.109076	-0.982849	0.082727
C	-1.573362	1.685674	-0.208839
C	-2.795973	-0.565577	0.330029
C	-4.721157	-2.314821	0.345689
C	-4.414979	2.255565	-1.201992
C	-4.309258	-3.362950	-0.684547
H	6.319515	-2.656641	0.564499
H	5.644424	-1.493469	1.697121
H	4.593842	-2.680923	0.926666
H	7.322849	-0.767080	-0.793376
H	6.303160	0.526826	-1.422197
H	6.641711	0.426287	0.304921
H	4.890263	-1.278842	-2.564615
H	5.928225	-2.501758	-1.847935
H	4.189270	-2.588968	-1.609523
H	2.814437	-0.785916	-1.824474
H	4.813287	0.628934	1.693409
H	0.911663	0.609438	-1.307540
H	2.888598	2.020303	2.216155
H	0.698067	2.748131	1.812703
H	0.511969	3.143507	0.119578
H	-0.856138	0.951424	1.545411
H	-4.439112	-2.653142	1.345422
H	-5.806879	-2.205847	0.347805
H	-4.158406	3.110995	-0.581983
H	-4.006807	2.397266	-2.199962
H	-5.496214	2.181518	-1.267504
H	-4.612533	-3.068572	-1.689683
H	-4.776783	-4.322882	-0.462640
H	-3.229676	-3.516501	-0.692753

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	1.712188
O2	C19	1.223616
N3	C16	1.446549
N3	C19	1.339298
N3	H39	1.008148
N4	C17	1.350853
N4	C22	1.447819
N4	N5	1.323520
N5	C18	1.321357
C6	C7	1.525333
C6	C8	1.533897
C6	C10	1.527822
C6	C9	1.533539
C7	C11	1.393831
C7	C12	1.395857
C8	H25	1.091204
C8	H24	1.092314
C8	H26	1.091892
C9	H29	1.091202
C9	H28	1.091866
C9	H27	1.092419
C10	H30	1.091674
C10	H31	1.091538
C10	H32	1.091925
C11	C14	1.388396
C11	H33	1.081609
C12	H34	1.083552
C12	C15	1.386604
C13	C15	1.390490
C13	C14	1.389524
C13	C16	1.508639
C14	H35	1.083902
C15	H36	1.084265
C16	H37	1.090766
C16	H38	1.089740
C17	C19	1.481864
C17	C20	1.383194
C18	C20	1.399826
C18	C21	1.489276
C21	H40	1.092464
C21	H41	1.091179
C21	C23	1.526310
C22	H42	1.087199
C22	H43	1.087487
C22	H44	1.085746
C23	H45	1.090382
C23	H47	1.090478
C23	H46	1.090547

Solvation input


CPCM Dielectric	-0.02488520Eh
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	-1400.18439688	Eh
Nuclear Repulsion	2040.91667053	Eh
Electronic Energy	-3441.10106741	Eh
One Electron Energy	-5966.55994854	Eh
Two Electron Energy	2525.45888114	Eh
Potential Energy	-2795.41519203	Eh
Kinetic Energy	1395.23079515	Eh
Virial Ratio	2.00355038
Dispersion correction	-0.022418799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.45760	-26.81501	0.64259
y	-8.29427	8.08397	-0.21030
z	-6.18020	7.45655	1.27636
μ [Debye]			3.67133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.18439688	Eh
Final Single Point Energy	-1400.20681568
CPCM Dielectric	-0.0248852	Eh
Nuclear Repulsion	2040.91667053	Eh
Dispersion correction	-0.022418799	Eh

Report data

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