imazethapyr_CONF11_water

Title:	imazethapyr_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430017
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazethapyr_CONF11_water
O	3.317793	2.554024	-0.278894
O	-0.453807	-2.651949	0.788149
O	-0.749501	-2.525508	-1.429040
N	1.339670	-0.384829	-0.300969
N	1.136991	1.835335	-0.095415
N	-1.573706	1.599581	0.230746
C	2.682235	0.171027	-0.383846
C	3.571483	-0.345982	0.772323
C	2.478532	1.676629	-0.249211
C	3.289348	-0.118242	-1.755005
C	3.047617	0.074004	2.142050
C	3.755805	-1.857430	0.723951
C	0.539316	0.589883	-0.131795
C	-0.912381	0.467649	0.019800
C	-1.550855	-0.767097	-0.048379
C	-3.629228	0.377798	0.334631
C	-2.928467	-0.798145	0.106677
C	-2.885964	1.553215	0.384681
C	-5.120650	0.396639	0.467932
C	-0.845805	-2.055535	-0.323566
C	-5.802027	0.558475	-0.888242
H	4.549497	0.123508	0.624077
H	3.321171	-1.188841	-1.947384
H	2.703058	0.344735	-2.549575
H	4.306287	0.270565	-1.810375
H	2.049732	-0.323755	2.334151
H	3.704493	-0.310600	2.923137
H	3.011482	1.157010	2.268115
H	4.422417	-2.172036	1.527998
H	4.199976	-2.197143	-0.211281
H	2.808675	-2.381175	0.859250
H	0.645252	2.710187	0.021046
H	-3.459281	-1.741953	0.058904
H	-3.382495	2.500832	0.562022
H	-5.455438	-0.529094	0.938695
H	-5.417036	1.215229	1.126203
H	-6.886108	0.565257	-0.775307
H	-5.540519	-0.258766	-1.561138
H	-5.508915	1.493278	-1.367240
H	-0.027656	-3.501341	0.584814

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	1.214521
O2	H40	0.971811
O2	C20	1.321091
O3	C20	1.205082
N4	C7	1.455447
N4	C13	1.272497
N5	H32	1.010315
N5	C9	1.359622
N5	C13	1.381915
N6	C14	1.327825
N6	C18	1.322069
C7	C10	1.527200
C7	C9	1.525273
C7	C8	1.547510
C8	C12	1.523414
C8	C11	1.525443
C8	H22	1.094947
C10	H24	1.090608
C10	H25	1.090138
C10	H23	1.088212
C11	H28	1.090917
C11	H27	1.090643
C11	H26	1.091279
C12	H30	1.089657
C12	H29	1.090798
C12	H31	1.090720
C13	C14	1.464700
C14	C15	1.391724
C15	C17	1.386658
C15	C20	1.494288
C16	C19	1.497486
C16	C17	1.387758
C16	C18	1.391600
C17	H33	1.083891
C18	H34	1.084422
C19	H36	1.091446
C19	C21	1.526327
C19	H35	1.091184
C21	H39	1.090509
C21	H37	1.089969
C21	H38	1.090440

Solvation input


CPCM Dielectric	-0.04519837Eh
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	-973.13882925	Eh
Nuclear Repulsion	1730.41028852	Eh
Electronic Energy	-2703.54911776	Eh
One Electron Energy	-4761.40505606	Eh
Two Electron Energy	2057.85593830	Eh
Potential Energy	-1942.09940034	Eh
Kinetic Energy	968.96057109	Eh
Virial Ratio	2.00431210
Dispersion correction	-0.020034406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40310	-3.10507	-2.70197
y	-3.71087	2.86354	-0.84732
z	3.32686	-2.13266	1.19419
μ [Debye]			7.81151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.13882925	Eh
Final Single Point Energy	-973.15886365
CPCM Dielectric	-0.04519837	Eh
Nuclear Repulsion	1730.41028852	Eh
Dispersion correction	-0.020034406	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License