imazaquin_CONF6_octanol

Title:	imazaquin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430046
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_CONF6_octanol
O	3.141522	2.901954	0.365864
O	0.329349	-2.896835	-0.753844
O	0.202980	-2.838759	1.480528
N	1.723583	-0.342958	0.274727
N	1.115628	1.809823	0.257399
N	-1.509562	1.077739	0.038018
C	2.949529	0.438966	0.335171
C	3.846869	0.153720	-0.892234
C	2.475310	1.892251	0.318623
C	3.668928	0.173499	1.656842
C	4.310228	-1.297400	-0.933328
C	3.166290	0.523627	-2.206900
C	0.755286	0.478258	0.233878
C	-0.659424	0.094432	0.156758
C	-1.043950	-1.268872	0.203648
C	-2.828049	0.808852	-0.053176
C	-3.318076	-0.519120	-0.014253
C	-2.376841	-1.558987	0.121002
C	-0.078760	-2.396126	0.398383
C	-3.737807	1.879466	-0.194456
C	-4.706759	-0.750872	-0.112779
C	-5.078219	1.626184	-0.291714
C	-5.567503	0.303352	-0.249673
H	4.726572	0.794708	-0.771874
H	3.875310	-0.888331	1.778945
H	4.614362	0.715459	1.692415
H	3.062594	0.491210	2.506315
H	3.465283	-1.983520	-1.010496
H	4.945555	-1.459575	-1.805573
H	4.894139	-1.578584	-0.056978
H	3.847084	0.346100	-3.040723
H	2.879612	1.575611	-2.256597
H	2.274449	-0.079867	-2.384706
H	0.468851	2.585886	0.236121
H	-2.723192	-2.585410	0.156479
H	-3.352753	2.890544	-0.226090
H	-5.076435	-1.768177	-0.080324
H	-5.775415	2.446261	-0.402965
H	-6.632200	0.127025	-0.327635
H	0.928735	-3.646362	-0.603308

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	1.210607
O2	H40	0.971450
O2	C19	1.320943
O3	C19	1.202638
N4	C7	1.455336
N4	C13	1.270301
N5	C9	1.363553
N5	H34	1.010469
N5	C13	1.379661
N6	C16	1.348712
N6	C14	1.305269
C7	C9	1.528789
C7	C8	1.546967
C7	C10	1.528012
C8	C11	1.523857
C8	C12	1.525898
C8	H24	1.095093
C10	H25	1.088570
C10	H26	1.090336
C10	H27	1.090956
C11	H29	1.091216
C11	H28	1.091168
C11	H30	1.089957
C12	H31	1.090989
C12	H32	1.091478
C12	H33	1.091421
C13	C14	1.467881
C14	C15	1.417271
C15	C19	1.496735
C15	C18	1.366600
C16	C20	1.412032
C16	C17	1.416034
C17	C18	1.409092
C17	C21	1.411332
C18	H35	1.083864
C20	C22	1.367595
C20	H36	1.082380
C21	H37	1.082877
C21	C23	1.367848
C22	H38	1.082121
C22	C23	1.411046
C23	H39	1.082012

Solvation input


CPCM Dielectric	-0.03786222Eh
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	-1048.15317798	Eh
Nuclear Repulsion	1921.58050498	Eh
Electronic Energy	-2969.73368296	Eh
One Electron Energy	-5243.48736818	Eh
Two Electron Energy	2273.75368522	Eh
Potential Energy	-2091.86267526	Eh
Kinetic Energy	1043.70949728	Eh
Virial Ratio	2.00425758
Dispersion correction	-0.020357819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.71623	-18.04238	-2.32615
y	-1.67621	0.61431	-1.06190
z	-6.19600	5.15536	-1.04064
μ [Debye]			7.01719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.15317798	Eh
Final Single Point Energy	-1048.1735358
CPCM Dielectric	-0.03786222	Eh
Nuclear Repulsion	1921.58050498	Eh
Dispersion correction	-0.020357819	Eh

Report data

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