imazethapyr_CONF5_water

Title:	imazethapyr_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430008
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_CONF5_water
O	3.281255	2.468555	0.106687
O	-0.370769	-2.569171	0.853794
O	-0.920622	-2.712092	-1.313804
N	1.263270	-0.385429	-0.489597
N	1.108264	1.729216	0.223321
N	-1.626881	1.538530	0.294196
C	2.618917	0.151954	-0.464605
C	3.459820	-0.672643	0.545124
C	2.441786	1.597744	-0.010127
C	3.207232	0.123309	-1.871736
C	4.944314	-0.325597	0.533517
C	2.910175	-0.585866	1.966303
C	0.485390	0.533761	-0.077174
C	-0.967433	0.408584	0.067471
C	-1.614230	-0.817765	-0.057576
C	-3.698748	0.341034	0.241707
C	-2.999205	-0.835172	0.012148
C	-2.945289	1.501698	0.386988
C	-5.195114	0.377092	0.284567
C	-0.908161	-2.116699	-0.265838
C	-5.786009	0.597076	-1.105807
H	3.359979	-1.708935	0.206691
H	2.540289	0.612183	-2.581896
H	4.166803	0.635422	-1.910649
H	3.356366	-0.906352	-2.197203
H	5.468857	-0.965261	1.244937
H	5.404022	-0.487669	-0.440736
H	5.132539	0.706716	0.829647
H	3.032806	0.413138	2.391763
H	3.452215	-1.275272	2.614705
H	1.855103	-0.853920	2.025750
H	0.635794	2.569331	0.526297
H	-3.536060	-1.771282	-0.090260
H	-3.439012	2.446274	0.587530
H	-5.570967	-0.559238	0.700318
H	-5.521999	1.176477	0.952131
H	-5.495255	-0.202254	-1.788477
H	-5.446619	1.541550	-1.532600
H	-6.874963	0.620559	-1.062240
H	0.068991	-3.421039	0.700785

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	1.215181
O2	H40	0.970814
O2	C20	1.321778
O3	C20	1.205355
N4	C7	1.458487
N4	C13	1.272832
N5	H32	1.010354
N5	C9	1.360170
N5	C13	1.381080
N6	C14	1.327800
N6	C18	1.322183
C7	C9	1.525855
C7	C10	1.525435
C7	C8	1.551332
C8	C11	1.524565
C8	C12	1.526234
C8	H22	1.094717
C10	H24	1.088371
C10	H23	1.090017
C10	H25	1.090125
C11	H28	1.090317
C11	H27	1.089389
C11	H26	1.091070
C12	H30	1.090648
C12	H31	1.090213
C12	H29	1.092732
C13	C14	1.465362
C14	C15	1.392090
C15	C17	1.386838
C15	C20	1.493029
C16	C19	1.497414
C16	C17	1.387630
C16	C18	1.391383
C17	H33	1.083975
C18	H34	1.084529
C19	H36	1.091564
C19	C21	1.526660
C19	H35	1.091251
C21	H38	1.090582
C21	H39	1.090078
C21	H37	1.090644

Solvation input


CPCM Dielectric	-0.04464048Eh
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	-973.13862001	Eh
Nuclear Repulsion	1725.94149329	Eh
Electronic Energy	-2699.08011330	Eh
One Electron Energy	-4752.42619929	Eh
Two Electron Energy	2053.34608599	Eh
Potential Energy	-1942.08994034	Eh
Kinetic Energy	968.95132033	Eh
Virial Ratio	2.00432148
Dispersion correction	-0.020058907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.69279	-5.28555	-2.59277
y	-1.19854	0.42557	-0.77297
z	1.21331	-0.09070	1.12261
μ [Debye]			7.44542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.13862001	Eh
Final Single Point Energy	-973.15867891
CPCM Dielectric	-0.04464048	Eh
Nuclear Repulsion	1725.94149329	Eh
Dispersion correction	-0.020058907	Eh

Report data

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