imazaquin_CONF11_water

Title:	imazaquin_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430043
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_CONF11_water
O	3.477539	1.917074	-1.498025
O	-0.663218	-3.436292	-1.153238
O	0.882956	-1.891629	-1.606781
N	1.501762	0.244903	0.931195
N	1.357751	1.086304	-1.142944
N	-1.457175	0.976657	0.331096
C	2.778426	0.888744	0.636782
C	3.980209	-0.061794	0.793532
C	2.644919	1.369314	-0.803861
C	2.914176	2.135776	1.513964
C	4.194099	-0.499224	2.237576
C	3.882386	-1.284641	-0.111536
C	0.767329	0.407663	-0.093983
C	-0.674322	0.046013	-0.136325
C	-1.137843	-1.220312	-0.575762
C	-2.788556	0.741020	0.410124
C	-3.350696	-0.496994	0.018780
C	-2.480511	-1.481921	-0.478448
C	-0.197503	-2.199041	-1.160794
C	-3.634318	1.753747	0.906538
C	-4.743467	-0.701709	0.132430
C	-4.981268	1.530630	1.006400
C	-5.542231	0.296067	0.617615
H	4.855617	0.518642	0.483901
H	3.870501	2.627463	1.334246
H	2.118286	2.852148	1.306034
H	2.856432	1.874514	2.568724
H	5.045269	-1.179175	2.294482
H	4.408174	0.336458	2.902961
H	3.325768	-1.030394	2.629326
H	3.066640	-1.941943	0.189414
H	4.804013	-1.864147	-0.048341
H	3.741341	-1.026073	-1.162195
H	0.937477	1.240634	-2.049404
H	-2.893484	-2.431296	-0.794430
H	-3.201078	2.698675	1.206404
H	-5.162791	-1.652842	-0.170265
H	-5.627616	2.308928	1.389629
H	-6.609319	0.143990	0.706495
H	-0.029044	-4.034978	-1.579559

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	1.214562
O2	C19	1.322020
O2	H40	0.970748
O3	C19	1.208635
N4	C7	1.459822
N4	C13	1.271563
N5	H34	1.010998
N5	C9	1.360836
N5	C13	1.381836
N6	C14	1.302858
N6	C16	1.354380
C7	C10	1.530675
C7	C9	1.524541
C7	C8	1.540252
C8	C11	1.523928
C8	C12	1.524491
C8	H24	1.095042
C10	H25	1.090235
C10	H26	1.090809
C10	H27	1.088169
C11	H29	1.089463
C11	H28	1.090900
C11	H30	1.090692
C12	H32	1.090512
C12	H33	1.091162
C12	H31	1.089981
C13	C14	1.486923
C14	C15	1.418286
C15	C18	1.371374
C15	C19	1.477976
C16	C20	1.409736
C16	C17	1.414860
C17	C18	1.405183
C17	C21	1.412316
C18	H35	1.082453
C20	H36	1.081899
C20	C22	1.368951
C21	H37	1.082641
C21	C23	1.367108
C22	H38	1.081840
C22	C23	1.410666
C23	H39	1.081528

Solvation input


CPCM Dielectric	-0.05062384Eh
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	-1048.14919149	Eh
Nuclear Repulsion	1915.35766650	Eh
Electronic Energy	-2963.50685798	Eh
One Electron Energy	-5231.76805178	Eh
Two Electron Energy	2268.26119380	Eh
Potential Energy	-2091.84327316	Eh
Kinetic Energy	1043.69408168	Eh
Virial Ratio	2.00426860
Dispersion correction	-0.020309665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.92344	-18.44827	-3.52483
y	-0.14529	-1.56137	-1.70666
z	10.25400	-10.42380	-0.16979
μ [Debye]			9.96370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.14919149	Eh
Final Single Point Energy	-1048.16950115
CPCM Dielectric	-0.05062384	Eh
Nuclear Repulsion	1915.3576665	Eh
Dispersion correction	-0.020309665	Eh

Report data

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