imazethapyr_CONF5_octanol

Title:	imazethapyr_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430019
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazethapyr_CONF5_octanol
O	3.282269	2.469999	0.102291
O	-0.375418	-2.579563	0.824901
O	-0.903037	-2.682333	-1.349263
N	1.263513	-0.389992	-0.456714
N	1.106495	1.735617	0.215473
N	-1.627979	1.539304	0.299696
C	2.618673	0.147245	-0.447855
C	3.469058	-0.671816	0.557808
C	2.444573	1.601615	-0.008419
C	3.187381	0.101849	-1.863798
C	4.952089	-0.319372	0.535872
C	2.926233	-0.585280	1.981570
C	0.485260	0.537031	-0.070281
C	-0.968944	0.411378	0.069032
C	-1.614414	-0.815138	-0.063912
C	-3.699488	0.344082	0.241381
C	-2.999224	-0.831488	0.006836
C	-2.945622	1.504940	0.391350
C	-5.196742	0.378666	0.283771
C	-0.901971	-2.109039	-0.291656
C	-5.792707	0.596553	-1.105033
H	3.367892	-1.709631	0.222321
H	2.511456	0.584069	-2.570474
H	4.147550	0.611577	-1.923274
H	3.326452	-0.932000	-2.181629
H	5.486233	-0.955417	1.243905
H	5.406749	-0.481142	-0.441309
H	5.137661	0.714568	0.827958
H	3.031545	0.418404	2.401066
H	3.482990	-1.260724	2.632969
H	1.876901	-0.874084	2.047113
H	0.631853	2.580155	0.502817
H	-3.535798	-1.767400	-0.101720
H	-3.438832	2.450218	0.593674
H	-5.572395	-0.557383	0.701593
H	-5.525440	1.177411	0.951842
H	-5.503737	-0.202030	-1.789858
H	-5.458251	1.541726	-1.534932
H	-6.882023	0.617662	-1.057946
H	0.076020	-3.421679	0.658828

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.211644
O2	H40	0.969812
O2	C20	1.321117
O3	C20	1.202996
N4	C7	1.457793
N4	C13	1.270582
N5	H32	1.010493
N5	C9	1.363282
N5	C13	1.379926
N6	C14	1.326556
N6	C18	1.321274
C7	C9	1.529250
C7	C10	1.526560
C7	C8	1.550927
C8	C11	1.524493
C8	C12	1.526187
C8	H22	1.095375
C10	H24	1.088708
C10	H23	1.090322
C10	H25	1.090505
C11	H28	1.090313
C11	H27	1.089848
C11	H26	1.091409
C12	H30	1.091111
C12	H31	1.090322
C12	H29	1.092909
C13	C14	1.466256
C14	C15	1.392353
C15	C17	1.386712
C15	C20	1.494531
C16	C19	1.498253
C16	C17	1.388289
C16	C18	1.392263
C17	H33	1.084263
C18	H34	1.085238
C19	H36	1.091950
C19	C21	1.526901
C19	H35	1.091732
C21	H38	1.090883
C21	H39	1.090538
C21	H37	1.090974

Solvation input


CPCM Dielectric	-0.03658348Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-973.14142842	Eh
Nuclear Repulsion	1725.67429358	Eh
Electronic Energy	-2698.81572200	Eh
One Electron Energy	-4751.86413724	Eh
Two Electron Energy	2053.04841524	Eh
Potential Energy	-1942.10074073	Eh
Kinetic Energy	968.95931230	Eh
Virial Ratio	2.00431609
Dispersion correction	-0.020041765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.65417	-5.11352	-2.45935
y	-1.26215	0.53605	-0.72610
z	1.23613	-0.21832	1.01781
μ [Debye]			7.01258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.14142842	Eh
Final Single Point Energy	-973.16147019
CPCM Dielectric	-0.03658348	Eh
Nuclear Repulsion	1725.67429358	Eh
Dispersion correction	-0.020041765	Eh

Report data

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