imazaquin_CONF3_gas

Title:	imazaquin_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430052
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_CONF3_gas
O	3.100022	2.799582	0.505968
O	0.221735	-2.546221	1.654552
O	0.005589	-3.271936	-0.452670
N	1.649455	-0.425947	0.235389
N	1.067413	1.726859	0.395307
N	-1.554915	1.057109	0.147779
C	2.890996	0.336921	0.251161
C	3.619040	0.118300	-1.104204
C	2.439410	1.800559	0.396393
C	3.731581	-0.058302	1.462082
C	4.971386	0.820245	-1.178141
C	3.773100	-1.365581	-1.426782
C	0.693220	0.404804	0.306345
C	-0.731024	0.049863	0.249934
C	-1.147274	-1.306436	0.229379
C	-2.874224	0.823025	-0.000602
C	-3.390244	-0.492266	-0.082614
C	-2.474839	-1.557509	0.032764
C	-0.218515	-2.465473	0.403657
C	-3.757577	1.919895	-0.094055
C	-4.776112	-0.682041	-0.263624
C	-5.096587	1.706795	-0.265213
C	-5.611062	0.396770	-0.352142
H	2.970094	0.553672	-1.873479
H	4.069404	-1.090310	1.379509
H	4.601500	0.589275	1.556219
H	3.149058	0.027793	2.379466
H	4.912364	1.879407	-0.937500
H	5.695863	0.360476	-0.503789
H	5.374013	0.730481	-2.187826
H	2.820874	-1.891504	-1.412241
H	4.446196	-1.862429	-0.725405
H	4.208340	-1.481196	-2.420246
H	0.424560	2.500477	0.444205
H	-2.836500	-2.577720	-0.017560
H	-3.346484	2.918304	-0.030988
H	-5.168315	-1.689200	-0.329283
H	-5.771919	2.548705	-0.337968
H	-6.673644	0.249322	-0.490031
H	0.859475	-3.270483	1.708700

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	1.202689
O2	H40	0.966540
O2	C19	1.328563
O3	C19	1.197456
N4	C7	1.457272
N4	C13	1.268687
N5	C9	1.373975
N5	H34	1.007043
N5	C13	1.376867
N6	C16	1.348106
N6	C14	1.305288
C7	C9	1.538590
C7	C10	1.526144
C7	C8	1.553981
C8	C12	1.526333
C8	C11	1.525462
C8	H24	1.096569
C10	H25	1.089029
C10	H27	1.090110
C10	H26	1.088566
C11	H29	1.091332
C11	H30	1.090702
C11	H28	1.087757
C12	H32	1.091717
C12	H33	1.090766
C12	H31	1.087907
C13	C14	1.468889
C14	C15	1.418885
C15	C18	1.365329
C15	C19	1.495437
C16	C20	1.411442
C16	C17	1.415271
C17	C18	1.409263
C17	C21	1.410464
C18	H35	1.083587
C20	H36	1.081571
C20	C22	1.366622
C21	H37	1.082822
C21	C23	1.367044
C22	H38	1.081748
C22	C23	1.410109
C23	H39	1.081589

Total SCF energy

	Value	Units
Total Energy	-1048.12165847	Eh
Nuclear Repulsion	1909.32070707	Eh
Electronic Energy	-2957.44236554	Eh
One Electron Energy	-5218.49056662	Eh
Two Electron Energy	2261.04820108	Eh
Potential Energy	-2091.90102284	Eh
Kinetic Energy	1043.77936438	Eh
Virial Ratio	2.00416016
Dispersion correction	-0.019931452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.88870	-20.60509	-1.71639
y	-0.85823	0.47374	-0.38449
z	-4.41604	4.75800	0.34196
μ [Debye]			4.55455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.12165847	Eh
Final Single Point Energy	-1048.14158992
Nuclear Repulsion	1909.32070707	Eh
Dispersion correction	-0.019931452	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License