imazethapyr_CONF16_water

Title:	imazethapyr_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430015
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_CONF16_water
O	3.261899	2.598383	-0.011821
O	-0.606581	-2.574795	-1.449379
O	-0.341174	-2.717794	0.771086
N	1.353313	-0.359182	-0.411803
N	1.090971	1.826983	-0.006653
N	-1.643336	1.511318	0.035900
C	2.685497	0.224001	-0.368172
C	3.510154	-0.388023	0.789535
C	2.441986	1.707211	-0.105118
C	3.378898	0.073931	-1.719801
C	2.885139	-0.114609	2.154553
C	3.729061	-1.884840	0.608778
C	0.525010	0.578977	-0.183463
C	-0.926028	0.405666	-0.096493
C	-1.507123	-0.859929	-0.146637
C	-3.653434	0.210293	0.062600
C	-2.885648	-0.942759	-0.069812
C	-2.963244	1.416024	0.114017
C	-5.149685	0.110981	0.149474
C	-0.723496	-2.131677	-0.211061
C	-5.895201	1.431856	0.217852
H	4.484762	0.109956	0.754302
H	3.446171	-0.973108	-2.008413
H	2.830405	0.599203	-2.502642
H	4.388071	0.483383	-1.676985
H	1.885771	-0.546349	2.236375
H	3.496277	-0.565382	2.937537
H	2.816258	0.949796	2.384853
H	4.218321	-2.130225	-0.333404
H	2.787631	-2.433849	0.655066
H	4.367451	-2.261720	1.408969
H	0.574317	2.678169	0.164647
H	-3.373543	-1.910173	-0.109252
H	-3.493539	2.353502	0.223335
H	-5.501860	-0.463638	-0.711237
H	-5.398893	-0.495590	1.024411
H	-6.968143	1.248561	0.260817
H	-5.703343	2.053178	-0.657765
H	-5.627413	2.007910	1.104336
H	-0.128702	-3.420731	-1.466582

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	1.214557
O2	C20	1.320399
O2	H40	0.971737
O3	C20	1.205950
N4	C7	1.454895
N4	C13	1.272151
N5	H32	1.010343
N5	C9	1.359883
N5	C13	1.381699
N6	C18	1.325647
N6	C14	1.324585
C7	C9	1.525912
C7	C10	1.526508
C7	C8	1.547552
C8	C11	1.525999
C8	C12	1.523501
C8	H22	1.095027
C10	H25	1.089915
C10	H24	1.090686
C10	H23	1.088170
C11	H28	1.091211
C11	H26	1.091710
C11	H27	1.090757
C12	H30	1.090800
C12	H29	1.089631
C12	H31	1.090819
C13	C14	1.463937
C14	C15	1.393527
C15	C20	1.495180
C15	C17	1.383146
C16	C18	1.390249
C16	C17	1.391602
C16	C19	1.502058
C17	H33	1.084199
C18	H34	1.082603
C19	H36	1.093411
C19	H35	1.093178
C19	C21	1.518282
C21	H39	1.090597
C21	H37	1.089334
C21	H38	1.090668

Solvation input


CPCM Dielectric	-0.04453419Eh
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	-973.13770673	Eh
Nuclear Repulsion	1730.75211312	Eh
Electronic Energy	-2703.88981985	Eh
One Electron Energy	-4762.29719992	Eh
Two Electron Energy	2058.40738007	Eh
Potential Energy	-1942.09151503	Eh
Kinetic Energy	968.95380830	Eh
Virial Ratio	2.00431795
Dispersion correction	-0.020009829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35496	-2.59767	-2.95264
y	-2.19723	1.30643	-0.89081
z	3.34377	-4.11004	-0.76627
μ [Debye]			8.07747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.13770673	Eh
Final Single Point Energy	-973.15771656
CPCM Dielectric	-0.04453419	Eh
Nuclear Repulsion	1730.75211312	Eh
Dispersion correction	-0.020009829	Eh

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