imazethapyr_CONF16_octanol

Title:	imazethapyr_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430024
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_CONF16_octanol
O	3.255450	2.597179	-0.025169
O	-0.564308	-2.522206	-1.499376
O	-0.398300	-2.766608	0.720467
N	1.351739	-0.370211	-0.368307
N	1.084150	1.823922	-0.022599
N	-1.645388	1.505531	0.036199
C	2.682919	0.215786	-0.347518
C	3.525897	-0.382391	0.802978
C	2.439481	1.706233	-0.108230
C	3.351188	0.043860	-1.710566
C	2.917771	-0.100479	2.173566
C	3.745268	-1.880040	0.627534
C	0.521841	0.572723	-0.176771
C	-0.931418	0.399674	-0.100988
C	-1.515845	-0.864441	-0.161689
C	-3.658923	0.213266	0.060779
C	-2.894142	-0.941526	-0.078725
C	-2.964994	1.417532	0.113566
C	-5.155515	0.114934	0.152656
C	-0.734022	-2.137251	-0.248640
C	-5.903402	1.434209	0.227031
H	4.498758	0.118431	0.752814
H	3.395993	-1.007113	-1.990777
H	2.797052	0.568709	-2.490300
H	4.367085	0.439399	-1.691273
H	1.928770	-0.550056	2.279497
H	3.549484	-0.526628	2.954639
H	2.831693	0.966026	2.389222
H	4.248113	-2.126294	-0.307722
H	2.802081	-2.427662	0.658873
H	4.372464	-2.260189	1.435712
H	0.564217	2.677740	0.124928
H	-3.385060	-1.907665	-0.119875
H	-3.491948	2.357424	0.224500
H	-5.511901	-0.457225	-0.708462
H	-5.402855	-0.493774	1.027188
H	-6.976252	1.247943	0.272221
H	-5.717532	2.059410	-0.647464
H	-5.636888	2.008700	1.115288
H	-0.075745	-3.362006	-1.533538

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	1.210987
O2	C20	1.319596
O2	H40	0.972175
O3	C20	1.203315
N4	C7	1.454601
N4	C13	1.270646
N5	H32	1.010495
N5	C9	1.363123
N5	C13	1.380384
N6	C18	1.324798
N6	C14	1.323440
C7	C9	1.529037
C7	C10	1.527757
C7	C8	1.546631
C8	C11	1.525714
C8	C12	1.523764
C8	H22	1.095353
C10	H25	1.090353
C10	H24	1.091109
C10	H23	1.088609
C11	H28	1.091490
C11	H27	1.091210
C11	H26	1.091542
C12	H30	1.091088
C12	H29	1.090045
C12	H31	1.091348
C13	C14	1.465487
C14	C15	1.393997
C15	C20	1.496280
C15	C17	1.382942
C16	C18	1.390892
C16	C17	1.392083
C16	C19	1.502630
C17	H33	1.084490
C18	H34	1.083228
C19	H36	1.093850
C19	H35	1.093573
C19	C21	1.518339
C21	H39	1.090903
C21	H37	1.089837
C21	H38	1.090947

Solvation input


CPCM Dielectric	-0.03662798Eh
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	-973.14126267	Eh
Nuclear Repulsion	1729.58379646	Eh
Electronic Energy	-2702.72505912	Eh
One Electron Energy	-4759.87917627	Eh
Two Electron Energy	2057.15411715	Eh
Potential Energy	-1942.09949061	Eh
Kinetic Energy	968.95822794	Eh
Virial Ratio	2.00431704
Dispersion correction	-0.019944203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25569	-2.50386	-2.75955
y	-2.12704	1.34468	-0.78236
z	3.45952	-4.21167	-0.75215
μ [Debye]			7.53716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.14126267	Eh
Final Single Point Energy	-973.16120687
CPCM Dielectric	-0.03662798	Eh
Nuclear Repulsion	1729.58379646	Eh
Dispersion correction	-0.019944203	Eh

Report data

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