imazaquin_CONF7_gas

Title:	imazaquin_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430050
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazaquin_CONF7_gas
O	3.089652	2.939272	-0.018648
O	0.482469	-2.391769	-1.437507
O	-0.010430	-3.289612	0.552793
N	1.690966	-0.311433	0.231040
N	1.073542	1.817262	-0.095143
N	-1.541667	1.081923	-0.007002
C	2.904758	0.491303	0.283047
C	3.904259	0.054607	-0.810242
C	2.436364	1.931845	0.036119
C	3.505062	0.414619	1.687051
C	4.402310	-1.369728	-0.590184
C	3.316019	0.196763	-2.211558
C	0.727179	0.487240	0.020072
C	-0.687484	0.096190	-0.057361
C	-1.073656	-1.268469	-0.106086
C	-2.863295	0.816866	0.020764
C	-3.354107	-0.510311	0.031248
C	-2.407490	-1.552012	-0.028389
C	-0.120813	-2.409877	-0.251265
C	-3.776736	1.892306	0.057350
C	-4.745863	-0.733985	0.084653
C	-5.120472	1.646844	0.104490
C	-5.610304	0.324613	0.119691
H	4.754340	0.739883	-0.727039
H	4.428806	0.990704	1.736123
H	2.815657	0.816233	2.430165
H	3.713646	-0.617763	1.959303
H	4.955656	-1.481565	0.341524
H	3.571843	-2.076112	-0.570941
H	5.074239	-1.661673	-1.398303
H	3.014140	1.220495	-2.435670
H	2.449923	-0.452138	-2.347458
H	4.058258	-0.083600	-2.959782
H	0.414507	2.567603	-0.225415
H	-2.747491	-2.580722	-0.035982
H	-3.384895	2.900511	0.051097
H	-5.118566	-1.750571	0.094713
H	-5.818897	2.472619	0.133564
H	-6.677193	0.151965	0.159409
H	1.113106	-3.123423	-1.470556

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	1.201954
O2	C19	1.330957
O2	H40	0.966495
O3	C19	1.196924
N4	C7	1.456153
N4	C13	1.269359
N5	C9	1.373915
N5	H34	1.007129
N5	C13	1.379203
N6	C16	1.348231
N6	C14	1.305310
C7	C8	1.544340
C7	C9	1.534773
C7	C10	1.528880
C8	C12	1.526408
C8	H24	1.095063
C8	C11	1.524864
C10	H25	1.089764
C10	H26	1.090317
C10	H27	1.087861
C11	H28	1.089394
C11	H29	1.090424
C11	H30	1.090769
C12	H31	1.090589
C12	H33	1.090578
C12	H32	1.090717
C13	C14	1.469758
C14	C15	1.419083
C15	C18	1.365850
C15	C19	1.493921
C16	C20	1.411483
C16	C17	1.415064
C17	C18	1.408823
C17	C21	1.410626
C18	H35	1.083468
C20	H36	1.081691
C20	C22	1.366785
C21	H37	1.082800
C21	C23	1.367156
C22	H38	1.081918
C22	C23	1.410128
C23	H39	1.081498

Total SCF energy

	Value	Units
Total Energy	-1048.12340036	Eh
Nuclear Repulsion	1923.44061238	Eh
Electronic Energy	-2971.56401273	Eh
One Electron Energy	-5246.57494393	Eh
Two Electron Energy	2275.01093119	Eh
Potential Energy	-2091.89898269	Eh
Kinetic Energy	1043.77558233	Eh
Virial Ratio	2.00416547
Dispersion correction	-0.020637283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.26641	-17.90819	-1.64177
y	-1.69243	1.29575	-0.39669
z	-3.03434	2.51168	-0.52266
μ [Debye]			4.49398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.12340036	Eh
Final Single Point Energy	-1048.14403764
Nuclear Repulsion	1923.44061238	Eh
Dispersion correction	-0.020637283	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License