imazethapyr_CONF15_octanol

Title:	imazethapyr_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430025
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_CONF15_octanol
O	3.415078	2.493296	-0.208574
O	-0.729222	-2.428883	-1.353151
O	-0.610574	-2.580173	0.877347
N	1.331244	-0.369859	-0.310808
N	1.201774	1.858152	-0.153213
N	-1.532857	1.735372	-0.067593
C	2.696029	0.133130	-0.346148
C	3.523696	-0.423869	0.834937
C	2.546666	1.649497	-0.223617
C	3.327675	-0.184007	-1.701237
C	2.946672	-0.015483	2.186735
C	3.670150	-1.939077	0.764667
C	0.561808	0.636026	-0.204034
C	-0.899697	0.568598	-0.127551
C	-1.575185	-0.644874	-0.109941
C	-3.634490	0.589680	0.035058
C	-2.961919	-0.621495	-0.023611
C	-2.848653	1.743388	0.008013
C	-5.129405	0.712993	0.125869
C	-0.887839	-1.973925	-0.124108
C	-5.896484	-0.596773	0.151428
H	4.519033	0.023406	0.739768
H	3.304916	-1.254473	-1.897588
H	2.790553	0.310715	-2.511807
H	4.365440	0.149821	-1.728143
H	2.901656	1.067165	2.319060
H	1.943050	-0.417873	2.337282
H	3.573295	-0.402995	2.991540
H	4.166781	-2.272644	-0.146617
H	2.701130	-2.437574	0.823676
H	4.273001	-2.292746	1.602803
H	0.736956	2.752241	-0.077329
H	-3.507978	-1.556470	-0.003206
H	-3.321222	2.719493	0.052778
H	-5.370110	1.294312	1.020426
H	-5.473754	1.320748	-0.715823
H	-6.966018	-0.398723	0.219037
H	-5.625206	-1.213253	1.009767
H	-5.731257	-1.185063	-0.752413
H	-0.302282	-3.301165	-1.339588

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	1.210935
O2	C20	1.320111
O2	H40	0.971256
O3	C20	1.203048
N4	C7	1.454952
N4	C13	1.270920
N5	H32	1.010549
N5	C9	1.362802
N5	C13	1.380482
N6	C18	1.317991
N6	C14	1.328852
C7	C10	1.528339
C7	C9	1.528624
C7	C8	1.546041
C8	C12	1.523890
C8	C11	1.525481
C8	H22	1.095357
C10	H24	1.090997
C10	H25	1.090468
C10	H23	1.088563
C11	H26	1.091633
C11	H28	1.091115
C11	H27	1.091714
C12	H30	1.091321
C12	H29	1.090114
C12	H31	1.091322
C13	C14	1.465057
C14	C15	1.388923
C15	C17	1.389615
C15	C20	1.496336
C16	C18	1.396178
C16	C19	1.502739
C16	C17	1.386629
C17	H33	1.082947
C18	H34	1.085406
C19	H35	1.093665
C19	H36	1.093795
C19	C21	1.518075
C21	H37	1.089815
C21	H38	1.091048
C21	H39	1.091015

Solvation input


CPCM Dielectric	-0.03675794Eh
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	-973.14166400	Eh
Nuclear Repulsion	1730.88408827	Eh
Electronic Energy	-2704.02575227	Eh
One Electron Energy	-4762.48682529	Eh
Two Electron Energy	2058.46107302	Eh
Potential Energy	-1942.10080065	Eh
Kinetic Energy	968.95913665	Eh
Virial Ratio	2.00431652
Dispersion correction	-0.019903313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39097	-2.44155	-2.83252
y	-6.26505	5.72191	-0.54313
z	3.65272	-4.37858	-0.72586
μ [Debye]			7.55945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.141664	Eh
Final Single Point Energy	-973.16156731
CPCM Dielectric	-0.03675794	Eh
Nuclear Repulsion	1730.88408827	Eh
Dispersion correction	-0.019903313	Eh

Report data

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