imazethapyr_CONF13_gas

Title:	imazethapyr_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430036
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_CONF13_gas
O	3.251882	2.507989	-0.300956
O	-0.550494	-2.530463	1.100457
O	-0.932110	-2.668168	-1.101668
N	1.257556	-0.421088	-0.115806
N	1.076836	1.806859	-0.034355
N	-1.625474	1.640566	0.192148
C	2.612315	0.108692	-0.216730
C	3.433743	-0.354464	1.017907
C	2.430020	1.635914	-0.195437
C	3.223748	-0.315555	-1.548797
C	3.333507	-1.861457	1.232453
C	4.896920	0.074219	0.958535
C	0.471179	0.569723	-0.013563
C	-0.989056	0.480800	0.097811
C	-1.658253	-0.741009	0.079597
C	-3.719736	0.490261	0.261913
C	-3.041601	-0.716190	0.151173
C	-2.942533	1.643643	0.278028
C	-5.217195	0.556295	0.313477
C	-0.977637	-2.065896	-0.069301
C	-5.840075	0.554925	-1.081480
H	2.976551	0.128055	1.889871
H	4.192739	0.156561	-1.701971
H	3.346075	-1.396935	-1.589024
H	2.575551	-0.028867	-2.376968
H	2.302378	-2.180409	1.364241
H	3.758450	-2.419217	0.396317
H	3.893221	-2.144268	2.125241
H	5.438847	-0.464309	0.179258
H	5.384293	-0.159489	1.906189
H	5.017221	1.140040	0.777779
H	0.583925	2.683772	0.016106
H	-3.598570	-1.646029	0.128518
H	-3.414699	2.617187	0.365699
H	-5.601779	-0.288906	0.888525
H	-5.524627	1.456370	0.850462
H	-5.501969	1.411101	-1.664996
H	-6.927249	0.599181	-1.020931
H	-5.572412	-0.345538	-1.634448
H	-0.099345	-3.372101	0.947200

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	1.202957
O2	H40	0.967149
O2	C20	1.329138
O3	C20	1.196071
N4	C7	1.458158
N4	C13	1.269074
N5	H32	1.007216
N5	C9	1.373418
N5	C13	1.377591
N6	C18	1.319860
N6	C14	1.326267
C7	C9	1.538211
C7	C10	1.525857
C7	C8	1.553572
C8	C11	1.525485
C8	C12	1.525838
C8	H22	1.096435
C10	H24	1.089020
C10	H25	1.090053
C10	H23	1.088715
C11	H27	1.091236
C11	H26	1.087348
C11	H28	1.091023
C12	H30	1.090963
C12	H31	1.087713
C12	H29	1.091316
C13	C14	1.467173
C14	C15	1.393188
C15	C20	1.496908
C15	C17	1.385421
C16	C19	1.499801
C16	C18	1.390897
C16	C17	1.388400
C17	H33	1.084126
C18	H34	1.085548
C19	H36	1.092246
C19	C21	1.527706
C19	H35	1.092222
C21	H37	1.089883
C21	H38	1.089758
C21	H39	1.090069

Total SCF energy

	Value	Units
Total Energy	-973.11174713	Eh
Nuclear Repulsion	1717.59621566	Eh
Electronic Energy	-2690.70796280	Eh
One Electron Energy	-4735.32633413	Eh
Two Electron Energy	2044.61837133	Eh
Potential Energy	-1942.13534853	Eh
Kinetic Energy	969.02360140	Eh
Virial Ratio	2.00421883
Dispersion correction	-0.019687876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.45278	-5.34108	-1.88830
y	-3.75270	3.37573	-0.37696
z	0.93634	-0.24288	0.69346
μ [Debye]			5.20211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.11174713	Eh
Final Single Point Energy	-973.13143501
Nuclear Repulsion	1717.59621566	Eh
Dispersion correction	-0.019687876	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License