imazethapyr_CONF12_octanol

Title:	imazethapyr_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430027
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_CONF12_octanol
O	3.356450	2.540421	-0.183596
O	-0.549094	-2.580929	0.691461
O	-0.623479	-2.544309	-1.545903
N	1.354987	-0.379266	-0.309983
N	1.159088	1.846555	-0.193607
N	-1.570163	1.644494	-0.139143
C	2.706198	0.160239	-0.288404
C	3.479981	-0.341160	0.953482
C	2.510921	1.674086	-0.209872
C	3.421476	-0.175356	-1.595638
C	2.812480	0.080321	2.258877
C	3.677678	-1.851818	0.931167
C	0.554912	0.606405	-0.251315
C	-0.906909	0.500117	-0.236092
C	-1.549907	-0.732130	-0.320639
C	-3.640867	0.449035	-0.195670
C	-2.935996	-0.742695	-0.303855
C	-2.891067	1.619101	-0.116399
C	-5.136405	0.475453	-0.113798
C	-0.829469	-2.033372	-0.476962
C	-5.626045	0.237882	1.312247
H	4.464069	0.137016	0.904677
H	3.433147	-1.250608	-1.764910
H	2.921145	0.286304	-2.448047
H	4.451373	0.181936	-1.571509
H	2.716748	1.162997	2.356709
H	1.819515	-0.359516	2.366568
H	3.409053	-0.258431	3.107233
H	2.722299	-2.378545	0.934497
H	4.230434	-2.166757	1.817714
H	4.246217	-2.189301	0.064788
H	0.667639	2.728499	-0.153414
H	-3.471869	-1.682488	-0.375129
H	-3.390334	2.578944	-0.034357
H	-5.504420	1.438908	-0.471749
H	-5.551658	-0.287623	-0.775197
H	-6.715648	0.251869	1.352117
H	-5.257277	1.008107	1.990904
H	-5.291202	-0.728504	1.691515
H	-0.099015	-3.433277	0.565544

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	1.210845
O2	H40	0.972072
O2	C20	1.320470
O3	C20	1.202549
N4	C7	1.455095
N4	C13	1.270869
N5	H32	1.010427
N5	C9	1.362888
N5	C13	1.380699
N6	C18	1.321344
N6	C14	1.326237
C7	C10	1.527451
C7	C9	1.528409
C7	C8	1.546746
C8	C12	1.523703
C8	H22	1.095200
C8	C11	1.525536
C10	H24	1.090900
C10	H25	1.090380
C10	H23	1.088557
C11	H26	1.091294
C11	H28	1.091036
C11	H27	1.091345
C12	H29	1.090964
C12	H31	1.089837
C12	H30	1.091188
C13	C14	1.465759
C14	C15	1.392490
C15	C17	1.386231
C15	C20	1.495560
C16	C19	1.498010
C16	C18	1.391955
C16	C17	1.388801
C17	H33	1.084182
C18	H34	1.085033
C19	H35	1.091700
C19	C21	1.526366
C19	H36	1.091865
C21	H37	1.090422
C21	H39	1.090810
C21	H38	1.090785

Solvation input


CPCM Dielectric	-0.03724559Eh
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	-973.14246740	Eh
Nuclear Repulsion	1731.96099243	Eh
Electronic Energy	-2705.10345983	Eh
One Electron Energy	-4764.44143946	Eh
Two Electron Energy	2059.33797963	Eh
Potential Energy	-1942.11215027	Eh
Kinetic Energy	968.96968287	Eh
Virial Ratio	2.00430641
Dispersion correction	-0.020082415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11739	-2.78019	-2.66281
y	-4.44891	3.70900	-0.73992
z	8.93551	-7.97096	0.96455
μ [Debye]			7.44030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.1424674	Eh
Final Single Point Energy	-973.16254981
CPCM Dielectric	-0.03724559	Eh
Nuclear Repulsion	1731.96099243	Eh
Dispersion correction	-0.020082415	Eh

Report data

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