imazaquin_CONF5_octanol

Title:	imazaquin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430047
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_CONF5_octanol
O	3.132088	2.922469	0.086090
O	0.493963	-2.486282	-1.209208
O	0.106951	-3.144448	0.895256
N	1.685118	-0.291753	0.446032
N	1.105529	1.828224	0.024087
N	-1.541041	1.093853	0.074687
C	2.911033	0.493070	0.479390
C	3.916363	-0.000010	-0.587128
C	2.457785	1.920595	0.170841
C	3.501294	0.465985	1.889102
C	4.391707	-1.420708	-0.307195
C	3.355412	0.098570	-2.002265
C	0.733918	0.508876	0.185340
C	-0.676993	0.116087	0.078973
C	-1.045951	-1.252239	0.034060
C	-2.860501	0.814202	0.039673
C	-3.335622	-0.519682	0.028098
C	-2.378860	-1.553947	0.029076
C	-0.063908	-2.377444	-0.015678
C	-3.787060	1.879274	0.023751
C	-4.725530	-0.762775	0.003708
C	-5.128900	1.615190	-0.002145
C	-5.603029	0.286414	-0.011504
H	4.778403	0.671699	-0.515315
H	2.823454	0.924065	2.610787
H	3.682131	-0.557891	2.211840
H	4.446378	1.008947	1.918449
H	5.072728	-1.747339	-1.094793
H	4.931867	-1.504763	0.635750
H	3.558287	-2.124693	-0.281333
H	4.115773	-0.199859	-2.725449
H	3.050274	1.112206	-2.268522
H	2.497586	-0.560380	-2.144872
H	0.471160	2.589680	-0.173695
H	-2.712790	-2.584661	0.002629
H	-3.414091	2.895335	0.033972
H	-5.083320	-1.784791	-0.005208
H	-5.838872	2.431869	-0.013967
H	-6.668938	0.101663	-0.031107
H	1.124576	-3.224283	-1.222937

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	1.210627
O2	C19	1.321961
O2	H40	0.970828
O3	C19	1.203033
N4	C7	1.455997
N4	C13	1.270334
N5	C9	1.363329
N5	C13	1.380136
N5	H34	1.010622
N6	C14	1.304846
N6	C16	1.349224
C7	C8	1.546375
C7	C9	1.529204
C7	C10	1.528538
C8	C12	1.525450
C8	H24	1.095200
C8	C11	1.524040
C10	H27	1.090345
C10	H25	1.090932
C10	H26	1.088662
C11	H29	1.089946
C11	H30	1.091262
C11	H28	1.091232
C12	H32	1.091540
C12	H31	1.090965
C12	H33	1.091062
C13	C14	1.468423
C14	C15	1.417908
C15	C18	1.366638
C15	C19	1.494312
C16	C20	1.411787
C16	C17	1.416023
C17	C21	1.411217
C17	C18	1.408935
C18	H35	1.083780
C20	H36	1.082400
C20	C22	1.367825
C21	H37	1.082871
C21	C23	1.367857
C22	H38	1.082204
C22	C23	1.410862
C23	H39	1.081979

Solvation input


CPCM Dielectric	-0.03775696Eh
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	-1048.15330445	Eh
Nuclear Repulsion	1924.55472481	Eh
Electronic Energy	-2972.70802925	Eh
One Electron Energy	-5249.28566561	Eh
Two Electron Energy	2276.57763636	Eh
Potential Energy	-2091.86209004	Eh
Kinetic Energy	1043.70878560	Eh
Virial Ratio	2.00425839
Dispersion correction	-0.020730788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.16245	-18.38826	-2.22581
y	-2.14739	1.39104	-0.75634
z	-2.94316	1.95447	-0.98869
μ [Debye]			6.48224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.15330445	Eh
Final Single Point Energy	-1048.17403523
CPCM Dielectric	-0.03775696	Eh
Nuclear Repulsion	1924.55472481	Eh
Dispersion correction	-0.020730788	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License