imazapic_CONF3_gas

Title:	imazapic_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430086
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_gas
O	3.039728	-2.410110	-0.138964
O	-0.698777	2.448923	-0.871396
O	-1.386470	2.778495	1.234285
N	0.970401	0.411791	0.455620
N	0.841713	-1.724161	-0.200221
N	-1.878040	-1.613641	-0.164386
C	2.334881	-0.100971	0.428332
C	3.161771	0.732287	-0.581703
C	2.192052	-1.566761	-0.005909
C	2.915935	-0.041520	1.839756
C	4.642323	0.365620	-0.602737
C	2.579987	0.671498	-1.991792
C	0.207319	-0.535284	0.092360
C	-1.255677	-0.455574	-0.000276
C	-1.945408	0.749138	0.134263
C	-3.328590	0.699335	0.155571
C	-3.993070	-0.509959	-0.008293
C	-3.198725	-1.637310	-0.181530
C	-1.289750	2.085880	0.263138
C	-5.487320	-0.593414	-0.002303
H	3.070978	1.764868	-0.226376
H	3.874276	-0.554510	1.891732
H	3.051558	0.996010	2.145132
H	2.243215	-0.514293	2.555085
H	4.801611	-0.666597	-0.911296
H	5.167134	1.008088	-1.311171
H	5.119610	0.502944	0.366785
H	2.664157	-0.328697	-2.422112
H	3.129177	1.345799	-2.650169
H	1.533279	0.971720	-2.018698
H	0.367195	-2.576198	-0.451816
H	-3.894819	1.614177	0.286428
H	-3.657571	-2.608922	-0.333010
H	-5.830833	-1.612388	-0.173805
H	-5.897103	-0.262767	0.952794
H	-5.922318	0.037284	-0.778356
H	-0.246631	3.290839	-0.725755

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	1.203119
O2	H37	0.966680
O2	C19	1.329743
O3	C19	1.196744
N4	C7	1.457901
N4	C13	1.269332
N5	C9	1.373298
N5	H31	1.007191
N5	C13	1.378944
N6	C14	1.324910
N6	C18	1.321008
C7	C9	1.535417
C7	C10	1.527506
C7	C8	1.548624
C8	H21	1.095776
C8	C12	1.526604
C8	C11	1.525425
C10	H22	1.088245
C10	H24	1.089845
C10	H23	1.090008
C11	H25	1.089061
C11	H26	1.090904
C11	H27	1.089327
C12	H29	1.090757
C12	H30	1.089245
C12	H28	1.092085
C13	C14	1.468091
C14	C15	1.394690
C15	C16	1.384242
C15	C19	1.494448
C16	H32	1.083824
C16	C17	1.389524
C17	C20	1.496591
C17	C18	1.389934
C18	H33	1.085134
C20	H35	1.090624
C20	H34	1.088909
C20	H36	1.090533

Total SCF energy

	Value	Units
Total Energy	-933.79598771	Eh
Nuclear Repulsion	1602.41088530	Eh
Electronic Energy	-2536.20687301	Eh
One Electron Energy	-4453.16451085	Eh
Two Electron Energy	1916.95763783	Eh
Potential Energy	-1863.71125680	Eh
Kinetic Energy	929.91526908	Eh
Virial Ratio	2.00417320
Dispersion correction	-0.018522206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.32058	-11.07299	-1.75241
y	2.00087	-1.65359	0.34727
z	-3.30295	2.72483	-0.57812
μ [Debye]			4.77274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.79598771	Eh
Final Single Point Energy	-933.81450992
Nuclear Repulsion	1602.4108853	Eh
Dispersion correction	-0.018522206	Eh

Report data

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