imazaquin_CONF1_water

Title:	imazaquin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430044
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_CONF1_water
O	3.143794	2.910442	0.185412
O	0.133909	-2.846553	1.377687
O	0.408672	-2.876991	-0.844552
N	1.709749	-0.322356	0.391166
N	1.114164	1.821590	0.147365
N	-1.524931	1.087051	0.078719
C	2.938106	0.457794	0.389264
C	3.842672	0.050961	-0.799041
C	2.470371	1.901083	0.225695
C	3.651818	0.327213	1.732889
C	4.257002	-1.413668	-0.727500
C	3.195937	0.344833	-2.149435
C	0.746196	0.493082	0.236709
C	-0.666057	0.105716	0.147823
C	-1.041204	-1.260922	0.131711
C	-2.843142	0.811127	-0.011160
C	-3.321453	-0.520897	-0.036171
C	-2.371686	-1.558279	0.038977
C	-0.061002	-2.390109	0.153120
C	-3.765334	1.877695	-0.084578
C	-4.708164	-0.762309	-0.137155
C	-5.104483	1.616159	-0.180793
C	-5.581072	0.288341	-0.208435
H	4.742323	0.668565	-0.710200
H	4.587099	0.886764	1.721089
H	3.033842	0.711931	2.545048
H	3.879217	-0.713928	1.953122
H	4.768745	-1.663028	0.201664
H	3.397669	-2.077766	-0.829149
H	4.944473	-1.641191	-1.543211
H	3.863087	0.035280	-2.954744
H	2.992994	1.406057	-2.300497
H	2.260215	-0.202148	-2.278367
H	0.474099	2.594636	0.029909
H	-2.710062	-2.587464	0.018197
H	-3.393929	2.893736	-0.063467
H	-5.065279	-1.784054	-0.158128
H	-5.810246	2.434110	-0.237312
H	-6.644303	0.105879	-0.287062
H	0.747191	-3.599982	1.365458

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	1.214054
O2	H40	0.971555
O2	C19	1.321323
O3	C19	1.205403
N4	C7	1.455163
N4	C13	1.271704
N5	C9	1.360791
N5	H34	1.010485
N5	C13	1.381418
N6	C16	1.349775
N6	C14	1.305932
C7	C10	1.527012
C7	C9	1.525980
C7	C8	1.547844
C8	C11	1.523787
C8	C12	1.525841
C8	H24	1.094851
C10	H26	1.090644
C10	H25	1.089948
C10	H27	1.088204
C11	H28	1.089682
C11	H30	1.090765
C11	H29	1.090785
C12	H32	1.090964
C12	H31	1.090612
C12	H33	1.091507
C13	C14	1.467110
C14	C15	1.417284
C15	C18	1.366456
C15	C19	1.495432
C16	C20	1.411877
C16	C17	1.415519
C17	C18	1.408498
C17	C21	1.411186
C18	H35	1.083583
C20	H36	1.082001
C20	C22	1.367837
C21	H37	1.082559
C21	C23	1.367814
C22	H38	1.081822
C22	C23	1.411029
C23	H39	1.081635

Solvation input


CPCM Dielectric	-0.04539881Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1048.14931763	Eh
Nuclear Repulsion	1923.19668719	Eh
Electronic Energy	-2971.34600482	Eh
One Electron Energy	-5246.93795046	Eh
Two Electron Energy	2275.59194564	Eh
Potential Energy	-2091.84806286	Eh
Kinetic Energy	1043.69874523	Eh
Virial Ratio	2.00426423
Dispersion correction	-0.020464646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.49858	-18.13382	-2.63524
y	-2.04777	0.93214	-1.11563
z	-3.35904	4.08466	0.72562
μ [Debye]			7.50397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.14931763	Eh
Final Single Point Energy	-1048.16978228
CPCM Dielectric	-0.04539881	Eh
Nuclear Repulsion	1923.19668719	Eh
Dispersion correction	-0.020464646	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License