imazethapyr_CONF5_gas

Title:	imazethapyr_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430029
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_gas
O	3.269058	2.462107	0.158153
O	-0.291952	-2.506670	0.919433
O	-1.057047	-2.833663	-1.159480
N	1.261152	-0.404858	-0.431228
N	1.093789	1.712968	0.272684
N	-1.621666	1.524086	0.327176
C	2.610489	0.146688	-0.438600
C	3.495794	-0.683970	0.523084
C	2.441314	1.597884	0.033365
C	3.143043	0.134616	-1.870271
C	4.965316	-0.275336	0.500008
C	2.964047	-0.669895	1.953723
C	0.483964	0.511921	-0.023058
C	-0.971925	0.387061	0.117789
C	-1.629851	-0.834516	-0.013713
C	-3.707228	0.359298	0.224681
C	-3.015255	-0.825221	0.012725
C	-2.939921	1.507081	0.393105
C	-5.205779	0.414720	0.230364
C	-0.939549	-2.148423	-0.185137
C	-5.774054	0.607810	-1.174534
H	3.421362	-1.710806	0.147994
H	2.431237	0.600555	-2.551374
H	4.082907	0.678227	-1.944336
H	3.299573	-0.891709	-2.202345
H	5.533125	-0.917452	1.174732
H	5.411177	-0.377905	-0.488619
H	5.106918	0.754127	0.826018
H	3.036944	0.322818	2.403074
H	3.554672	-1.342652	2.576846
H	1.927470	-0.999308	2.011438
H	0.604220	2.545232	0.559194
H	-3.559402	-1.754191	-0.113478
H	-3.421931	2.460551	0.585703
H	-5.605708	-0.503373	0.666100
H	-5.539044	1.230423	0.875863
H	-5.484029	-0.210234	-1.833940
H	-5.412110	1.533954	-1.620985
H	-6.862753	0.649719	-1.151203
H	0.178396	-3.332907	0.744946

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	1.203168
O2	H40	0.966613
O2	C20	1.329586
O3	C20	1.196956
N4	C7	1.457727
N4	C13	1.269294
N5	H32	1.007189
N5	C9	1.373441
N5	C13	1.379081
N6	C14	1.326210
N6	C18	1.320012
C7	C9	1.535363
C7	C10	1.527561
C7	C8	1.548739
C8	C11	1.525454
C8	C12	1.526329
C8	H22	1.095730
C10	H24	1.088275
C10	H23	1.089802
C10	H25	1.090008
C11	H28	1.089095
C11	H27	1.089356
C11	H26	1.090859
C12	H30	1.090744
C12	H31	1.089190
C12	H29	1.092112
C13	C14	1.468006
C14	C15	1.393704
C15	C17	1.385687
C15	C20	1.494073
C16	C17	1.388106
C16	C19	1.499586
C16	C18	1.390875
C17	H33	1.083978
C18	H34	1.085602
C19	H36	1.092294
C19	C21	1.527730
C19	H35	1.092110
C21	H38	1.089984
C21	H39	1.089755
C21	H37	1.090012

Total SCF energy

	Value	Units
Total Energy	-973.11314719	Eh
Nuclear Repulsion	1725.31785103	Eh
Electronic Energy	-2698.43099822	Eh
One Electron Energy	-4750.75165114	Eh
Two Electron Energy	2052.32065292	Eh
Potential Energy	-1942.13930139	Eh
Kinetic Energy	969.02615420	Eh
Virial Ratio	2.00421763
Dispersion correction	-0.020039282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.89508	-4.66328	-1.76820
y	-0.91116	0.53516	-0.37599
z	0.30717	0.26014	0.56731
μ [Debye]			4.81584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.11314719	Eh
Final Single Point Energy	-973.13318647
Nuclear Repulsion	1725.31785103	Eh
Dispersion correction	-0.020039282	Eh

Report data

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