pyraclonil_CONF16_gas

Title:	pyraclonil_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362892
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClN6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyraclonil_CONF16_gas
Cl	0.909515	1.716192	-1.369179
N	2.575763	-0.455156	1.307849
N	1.332730	-0.585538	1.744051
N	-0.771245	0.268740	1.083217
N	-1.450680	-0.602713	-1.026367
N	-1.255244	0.875899	2.188586
N	-5.287896	0.440945	-0.245496
C	5.072454	-0.357744	0.048496
C	3.991503	0.601640	-0.443561
C	4.990229	-0.528293	1.561656
C	3.663100	-1.149900	1.965368
C	2.682246	0.301374	0.196692
C	1.398779	0.707264	-0.086508
C	0.605993	0.128369	0.915023
C	-1.730529	0.001748	0.159272
C	-2.909549	0.496775	0.704189
C	-2.526805	1.022943	1.963028
C	-2.251729	-0.304762	-2.191629
C	-0.632118	-1.794650	-1.106223
C	-4.211614	0.454478	0.168932
C	-3.279210	-1.306503	-2.472919
C	-4.104100	-2.147250	-2.698568
H	4.955765	-1.331274	-0.436390
H	6.054536	0.018081	-0.239705
H	3.888602	0.557845	-1.529096
H	4.273717	1.632028	-0.206389
H	5.797431	-1.165904	1.924211
H	5.110045	0.442010	2.051579
H	3.632580	-2.205680	1.683362
H	3.497156	-1.090092	3.039929
H	-3.167642	1.488685	2.695120
H	-2.711587	0.677846	-2.076054
H	-1.584055	-0.224954	-3.056076
H	-0.309048	-2.112614	-0.118687
H	0.255116	-1.627231	-1.721365
H	-1.208024	-2.615699	-1.540628
H	-4.861083	-2.871870	-2.878704

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.703690
N2	C11	1.448207
N2	N3	1.323783
N2	C12	1.348461
N3	C14	1.313430
N4	C15	1.358376
N4	N6	1.350829
N4	C14	1.394553
N5	C15	1.359937
N5	C18	1.445092
N5	C19	1.448149
N6	C17	1.299756
N7	C20	1.153394
C8	H24	1.090316
C8	C10	1.524959
C8	H23	1.093843
C8	C9	1.526759
C9	H26	1.094347
C9	H25	1.091280
C9	C12	1.488031
C10	C11	1.520082
C10	H27	1.090674
C10	H28	1.093558
C11	H29	1.093220
C11	H30	1.088942
C12	C13	1.375586
C13	C14	1.402388
C15	C16	1.389991
C16	C20	1.408425
C16	C17	1.417047
C17	H31	1.078678
C18	C21	1.462302
C18	H33	1.095183
C18	H32	1.091030
C19	H35	1.092526
C19	H34	1.086601
C19	H36	1.092930
C21	C22	1.199257
C22	H37	1.063272

Total SCF energy

	Value	Units
Total Energy	-1369.28603634	Eh
Nuclear Repulsion	1921.59566871	Eh
Electronic Energy	-3290.88170505	Eh
One Electron Energy	-5686.15697071	Eh
Two Electron Energy	2395.27526566	Eh
Potential Energy	-2734.08563221	Eh
Kinetic Energy	1364.79959587	Eh
Virial Ratio	2.00328725
Dispersion correction	-0.020297404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.03133	-17.38088	3.65045
y	-12.20892	11.37108	-0.83784
z	-0.55564	0.01581	-0.53983
μ [Debye]			9.61835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.28603634	Eh
Final Single Point Energy	-1369.30633374
Nuclear Repulsion	1921.59566871	Eh
Dispersion correction	-0.020297404	Eh

Report data

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