imazapic_CONF3_octanol

Title:	imazapic_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430082
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
imazapic_CONF3_octanol
O	3.051760	-2.416366	-0.089915
O	-0.776269	2.519724	-0.776450
O	-1.232768	2.634668	1.413251
N	0.970113	0.395990	0.481097
N	0.853162	-1.746472	-0.144325
N	-1.886188	-1.628439	-0.144073
C	2.339336	-0.102868	0.437932
C	3.132140	0.719724	-0.610609
C	2.193251	-1.570057	0.032106
C	2.952371	-0.013916	1.833158
C	4.624660	0.409759	-0.631410
C	2.545170	0.589586	-2.013542
C	0.207042	-0.560419	0.138537
C	-1.253962	-0.479124	0.043436
C	-1.931905	0.731261	0.174676
C	-3.316600	0.706398	0.143978
C	-3.990398	-0.494468	-0.045320
C	-3.207519	-1.634864	-0.194749
C	-1.250789	2.048584	0.362955
C	-5.482527	-0.556168	-0.088866
H	3.011939	1.760680	-0.291554
H	3.928208	-0.495190	1.869549
H	3.071903	1.029301	2.127394
H	2.314163	-0.501529	2.570598
H	4.829987	-0.624389	-0.909001
H	5.116565	1.045992	-1.369186
H	5.106499	0.604385	0.326584
H	2.664528	-0.419076	-2.416826
H	3.060945	1.266731	-2.696142
H	1.486641	0.848487	-2.048821
H	0.394206	-2.610030	-0.398815
H	-3.877176	1.627994	0.252872
H	-3.677806	-2.598759	-0.357995
H	-5.834831	-1.569766	-0.274658
H	-5.916579	-0.218156	0.853416
H	-5.880440	0.087273	-0.874852
H	-0.341655	3.375371	-0.635320

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	1.211679
O2	H37	0.970020
O2	C19	1.321131
O3	C19	1.202889
N4	C7	1.457907
N4	C13	1.270568
N5	C9	1.363117
N5	H31	1.010514
N5	C13	1.379929
N6	C14	1.325064
N6	C18	1.322318
C7	C10	1.526558
C7	C9	1.529274
C7	C8	1.550688
C8	C11	1.524509
C8	H21	1.095369
C8	C12	1.526332
C10	H22	1.088672
C10	H24	1.090364
C10	H23	1.090488
C11	H26	1.091364
C11	H27	1.089863
C11	H25	1.090265
C12	H29	1.091097
C12	H30	1.090302
C12	H28	1.092833
C13	C14	1.466351
C14	C15	1.393507
C15	C19	1.494894
C15	C16	1.385258
C16	H32	1.084178
C16	C17	1.389934
C17	C20	1.494039
C17	C18	1.391306
C18	H33	1.084856
C20	H35	1.091123
C20	H34	1.089044
C20	H36	1.090929

Solvation input


CPCM Dielectric	-0.03645396Eh
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	-933.82355909	Eh
Nuclear Repulsion	1602.75021474	Eh
Electronic Energy	-2536.57377383	Eh
One Electron Energy	-4454.29836337	Eh
Two Electron Energy	1917.72458953	Eh
Potential Energy	-1863.67351085	Eh
Kinetic Energy	929.84995176	Eh
Virial Ratio	2.00427339
Dispersion correction	-0.018525088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.11834	-11.59520	-2.47686
y	2.34247	-1.66557	0.67689
z	-4.12300	3.12853	-0.99447
μ [Debye]			6.99896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.82355909	Eh
Final Single Point Energy	-933.84208418
CPCM Dielectric	-0.03645396	Eh
Nuclear Repulsion	1602.75021474	Eh
Dispersion correction	-0.018525088	Eh

Report data

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