imazaquin_CONF4_octanol

Title:	imazaquin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430048
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_CONF4_octanol
O	3.109349	2.816007	-0.132521
O	0.403686	-2.704958	-0.955626
O	0.045028	-3.113425	1.215703
N	1.652979	-0.365361	0.442176
N	1.090069	1.717682	-0.142184
N	-1.557900	1.028792	-0.026792
C	2.890264	0.406504	0.398698
C	3.837744	-0.230531	-0.649578
C	2.442009	1.814796	0.005149
C	3.503283	0.439346	1.797096
C	3.248585	-0.200201	-2.056411
C	5.239648	0.368468	-0.652987
C	0.706316	0.421276	0.129016
C	-0.710443	0.041201	0.069227
C	-1.102059	-1.318047	0.162171
C	-2.881767	0.769743	-0.026056
C	-3.379091	-0.550480	0.097733
C	-2.439637	-1.596142	0.195429
C	-0.134440	-2.454885	0.225256
C	-3.789686	1.844592	-0.141705
C	-4.773175	-0.769799	0.106325
C	-5.135908	1.603352	-0.132634
C	-5.632370	0.288509	-0.007266
H	3.923187	-1.278164	-0.341594
H	2.771865	0.770291	2.535288
H	3.843251	-0.556988	2.081569
H	4.352937	1.118731	1.843915
H	3.894586	-0.751547	-2.741383
H	2.262766	-0.662640	-2.107439
H	3.168632	0.817808	-2.445013
H	5.857051	-0.159451	-1.381674
H	5.737958	0.274975	0.311671
H	5.240452	1.422078	-0.933231
H	0.460179	2.471102	-0.380907
H	-2.790339	-2.618589	0.274538
H	-3.398849	2.849668	-0.234859
H	-5.148651	-1.781041	0.201702
H	-5.832003	2.427134	-0.221346
H	-6.701408	0.121658	-0.001818
H	1.031622	-3.442707	-0.892319

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	1.211082
O2	H40	0.970868
O2	C19	1.321589
O3	C19	1.202859
N4	C7	1.458952
N4	C13	1.270054
N5	C9	1.363407
N5	H34	1.010639
N5	C13	1.378943
N6	C16	1.348974
N6	C14	1.304890
C7	C9	1.529412
C7	C10	1.527216
C7	C8	1.549972
C8	C12	1.524515
C8	H24	1.095303
C8	C11	1.525519
C10	H27	1.088884
C10	H25	1.090607
C10	H26	1.090497
C11	H28	1.091094
C11	H29	1.090088
C11	H30	1.092587
C12	H33	1.090244
C12	H31	1.091270
C12	H32	1.089779
C13	C14	1.468073
C14	C15	1.417588
C15	C18	1.366586
C15	C19	1.494211
C16	C20	1.411734
C16	C17	1.416207
C17	C18	1.409087
C17	C21	1.411256
C18	H35	1.083812
C20	C22	1.367696
C20	H36	1.082409
C21	H37	1.082908
C21	C23	1.367894
C22	C23	1.411029
C22	H38	1.082144
C23	H39	1.081994

Solvation input


CPCM Dielectric	-0.03734053Eh
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	-1048.15230907	Eh
Nuclear Repulsion	1916.76157188	Eh
Electronic Energy	-2964.91388095	Eh
One Electron Energy	-5233.77467961	Eh
Two Electron Energy	2268.86079867	Eh
Potential Energy	-2091.86515038	Eh
Kinetic Energy	1043.71284131	Eh
Virial Ratio	2.00425353
Dispersion correction	-0.020399493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.83862	-20.07314	-2.23452
y	1.08775	-1.96176	-0.87400
z	-3.93060	2.99951	-0.93109
μ [Debye]			6.54181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.15230907	Eh
Final Single Point Energy	-1048.17270856
CPCM Dielectric	-0.03734053	Eh
Nuclear Repulsion	1916.76157188	Eh
Dispersion correction	-0.020399493	Eh

Report data

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