imazaquin_CONF4_water

Title:	imazaquin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430041
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_water
O	3.119081	2.816515	-0.058601
O	0.392450	-2.731665	-0.898566
O	0.040673	-3.109303	1.280831
N	1.664710	-0.368846	0.499262
N	1.100783	1.717706	-0.079356
N	-1.545944	1.028739	-0.005770
C	2.903692	0.400121	0.431010
C	3.807608	-0.219588	-0.666633
C	2.450629	1.810286	0.065282
C	3.574968	0.412783	1.800985
C	3.169994	-0.147392	-2.051031
C	5.213513	0.368967	-0.705452
C	0.716095	0.418789	0.185676
C	-0.699848	0.041230	0.114387
C	-1.095576	-1.316314	0.208228
C	-2.870126	0.768609	-0.033258
C	-3.369893	-0.550104	0.095048
C	-2.433577	-1.594467	0.220397
C	-0.137937	-2.459077	0.281666
C	-3.777487	1.838763	-0.189199
C	-4.763037	-0.773643	0.073132
C	-5.123129	1.593787	-0.213482
C	-5.621236	0.280485	-0.079558
H	3.897107	-1.274368	-0.388109
H	2.879428	0.742215	2.572603
H	3.923268	-0.587446	2.058665
H	4.430319	1.085537	1.815255
H	3.780924	-0.696495	-2.768321
H	2.172599	-0.586544	-2.077350
H	3.099838	0.880887	-2.413333
H	5.792991	-0.134283	-1.480621
H	5.749834	0.233103	0.233142
H	5.211395	1.432746	-0.944284
H	0.472494	2.474545	-0.310930
H	-2.786786	-2.615842	0.299157
H	-3.390141	2.844047	-0.289614
H	-5.135822	-1.785044	0.173993
H	-5.817664	2.413972	-0.336602
H	-6.689419	0.111664	-0.100243
H	0.998865	-3.486297	-0.830476

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	1.214361
O2	H40	0.970487
O2	C19	1.322332
O3	C19	1.205415
N4	C7	1.459810
N4	C13	1.272232
N5	C9	1.360726
N5	C13	1.380367
N5	H34	1.010534
N6	C16	1.349771
N6	C14	1.305944
C7	C9	1.525644
C7	C10	1.525648
C7	C8	1.551104
C8	C12	1.524622
C8	H24	1.094599
C8	C11	1.525884
C10	H27	1.088314
C10	H25	1.089815
C10	H26	1.090032
C11	H28	1.090529
C11	H29	1.090112
C11	H30	1.092494
C12	H33	1.090262
C12	H31	1.090845
C12	H32	1.089522
C13	C14	1.467149
C14	C15	1.417156
C15	C19	1.492774
C15	C18	1.366662
C16	C20	1.411684
C16	C17	1.416063
C17	C21	1.411134
C17	C18	1.408224
C18	H35	1.083590
C20	H36	1.081996
C20	C22	1.367975
C21	H37	1.082623
C21	C23	1.367847
C22	H38	1.081777
C22	C23	1.410960
C23	H39	1.081639

Solvation input


CPCM Dielectric	-0.04540737Eh
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	-1048.14914979	Eh
Nuclear Repulsion	1917.18348194	Eh
Electronic Energy	-2965.33263173	Eh
One Electron Energy	-5234.67227400	Eh
Two Electron Energy	2269.33964227	Eh
Potential Energy	-2091.85068503	Eh
Kinetic Energy	1043.70153524	Eh
Virial Ratio	2.00426139
Dispersion correction	-0.020402800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.71011	-20.09512	-2.38502
y	1.13753	-2.11214	-0.97461
z	-4.51464	3.43715	-1.07749
μ [Debye]			7.09848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.14914979	Eh
Final Single Point Energy	-1048.16955259
CPCM Dielectric	-0.04540737	Eh
Nuclear Repulsion	1917.18348194	Eh
Dispersion correction	-0.020402800	Eh

Report data

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