imazethapyr_CONF8_gas

Title:	imazethapyr_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430028
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_CONF8_gas
O	3.279033	2.494821	-0.278390
O	-0.706995	-2.415446	-1.305086
O	-0.718492	-2.725905	0.913414
N	1.252431	-0.415015	-0.198430
N	1.088209	1.812963	-0.099007
N	-1.629636	1.650510	0.096793
C	2.614100	0.101458	-0.251398
C	3.387166	-0.398196	1.000046
C	2.445833	1.630176	-0.211830
C	3.266445	-0.302663	-1.570480
C	3.259941	-1.908807	1.176181
C	4.856625	0.012380	0.999845
C	0.471990	0.581556	-0.106983
C	-0.988727	0.494144	-0.003943
C	-1.647735	-0.733167	0.015171
C	-3.710446	0.483244	0.257292
C	-3.025232	-0.720428	0.157576
C	-2.944340	1.643682	0.217322
C	-5.205674	0.536296	0.362844
C	-0.942467	-2.052006	-0.049906
C	-5.878972	0.501404	-1.007920
H	2.905838	0.071700	1.865875
H	2.645442	-0.000818	-2.414146
H	4.239904	0.171206	-1.684675
H	3.392651	-1.383055	-1.623958
H	3.715304	-2.451132	0.345104
H	3.784281	-2.216811	2.081986
H	2.223296	-2.227372	1.262255
H	4.998951	1.079668	0.845659
H	5.418346	-0.519247	0.229730
H	5.306552	-0.248162	1.958765
H	0.603955	2.694293	-0.042296
H	-3.571802	-1.655899	0.195200
H	-3.423355	2.614572	0.297013
H	-5.559938	-0.301309	0.967558
H	-5.503064	1.443533	0.893117
H	-5.621521	-0.406716	-1.553384
H	-5.572855	1.349826	-1.619950
H	-6.963712	0.534734	-0.908619
H	-0.207399	-3.243434	-1.294677

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	1.202607
O2	C20	1.327785
O2	H40	0.967093
O3	C20	1.196783
N4	C7	1.457289
N4	C13	1.269096
N5	H32	1.007204
N5	C9	1.374512
N5	C13	1.377009
N6	C14	1.325932
N6	C18	1.320235
C7	C9	1.538460
C7	C10	1.526055
C7	C8	1.553511
C8	C11	1.526157
C8	C12	1.525740
C8	H22	1.096421
C10	H25	1.089052
C10	H23	1.090196
C10	H24	1.088676
C11	H26	1.091861
C11	H28	1.087899
C11	H27	1.091000
C12	H31	1.090800
C12	H29	1.087719
C12	H30	1.091437
C13	C14	1.466953
C14	C15	1.393180
C15	C17	1.384897
C15	C20	1.496988
C16	C17	1.388628
C16	C19	1.499887
C16	C18	1.391090
C17	H33	1.084094
C18	H34	1.085557
C19	H36	1.092112
C19	C21	1.527593
C19	H35	1.092137
C21	H38	1.090004
C21	H39	1.089786
C21	H37	1.090181

Total SCF energy

	Value	Units
Total Energy	-973.11208015	Eh
Nuclear Repulsion	1719.20345219	Eh
Electronic Energy	-2692.31553235	Eh
One Electron Energy	-4738.61870482	Eh
Two Electron Energy	2046.30317247	Eh
Potential Energy	-1942.13621081	Eh
Kinetic Energy	969.02413066	Eh
Virial Ratio	2.00421863
Dispersion correction	-0.019713502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.04521	-5.03268	-1.98747
y	-4.05894	3.70842	-0.35052
z	-0.07974	-0.35067	-0.43041
μ [Debye]			5.24508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.11208015	Eh
Final Single Point Energy	-973.13179365
Nuclear Repulsion	1719.20345219	Eh
Dispersion correction	-0.019713502	Eh

Report data

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