pyraclonil_CONF15_gas

Title:	pyraclonil_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362893
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_CONF15_gas
Cl	0.388074	-1.115834	2.366780
N	2.652454	0.703646	-0.128345
N	1.512826	1.265924	-0.497651
N	-0.738347	1.110347	0.216946
N	-1.533318	-1.017605	-0.480928
N	-1.137705	2.345052	0.557191
N	-5.345115	0.396565	-0.410554
C	4.874002	-0.869767	0.506767
C	3.667931	-0.938722	1.440754
C	5.074754	0.554373	-0.001092
C	3.883268	1.007569	-0.829701
C	2.512191	-0.199322	0.865496
C	1.171306	-0.194902	1.170014
C	0.605278	0.739715	0.293365
C	-1.764699	0.288689	-0.108798
C	-2.909471	1.051780	0.046863
C	-2.438328	2.319089	0.467600
C	-0.977717	-1.207057	-1.814331
C	-2.540669	-1.990214	-0.103253
C	-4.245653	0.678371	-0.208150
C	-1.958580	-1.006226	-2.881340
C	-2.800710	-0.834936	-3.718744
H	5.764928	-1.217151	1.030504
H	4.726836	-1.543861	-0.341905
H	3.923796	-0.501960	2.411001
H	3.378618	-1.971973	1.639694
H	5.217946	1.232008	0.845226
H	5.972734	0.624482	-0.616043
H	3.906001	2.079614	-1.019780
H	3.874430	0.499537	-1.797494
H	-3.025490	3.194815	0.694480
H	-0.133213	-0.530460	-1.958736
H	-0.572316	-2.220424	-1.868786
H	-2.104668	-2.986972	-0.176748
H	-3.438676	-1.961343	-0.726110
H	-2.828241	-1.830976	0.933876
H	-3.547099	-0.673653	-4.459216

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	1.701122
N2	N3	1.323365
N2	C11	1.448852
N2	C12	1.350091
N3	C14	1.313867
N4	N6	1.341548
N4	C15	1.354485
N4	C14	1.395900
N5	C19	1.450297
N5	C18	1.456897
N5	C15	1.377832
N6	C17	1.303964
N7	C20	1.152909
C8	H23	1.090287
C8	H24	1.093757
C8	C9	1.526988
C8	C10	1.525253
C9	H25	1.094352
C9	H26	1.091278
C9	C12	1.487740
C10	H27	1.093594
C10	H28	1.090618
C10	C11	1.520401
C11	H30	1.093068
C11	H29	1.089003
C12	C13	1.375036
C13	C14	1.400860
C15	C16	1.384573
C16	C20	1.410620
C16	C17	1.416004
C17	H31	1.078485
C18	H32	1.091707
C18	H33	1.092807
C18	C21	1.463193
C19	H35	1.093252
C19	H34	1.090424
C19	H36	1.087976
C21	C22	1.199904
C22	H37	1.063676

Total SCF energy

	Value	Units
Total Energy	-1369.28895017	Eh
Nuclear Repulsion	1925.25918840	Eh
Electronic Energy	-3294.54813857	Eh
One Electron Energy	-5693.52970918	Eh
Two Electron Energy	2398.98157061	Eh
Potential Energy	-2734.09108871	Eh
Kinetic Energy	1364.80213853	Eh
Virial Ratio	2.00328752
Dispersion correction	-0.020210975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.40103	-16.01067	3.39036
y	-6.31367	5.25702	-1.05665
z	-8.64141	8.54229	-0.09912
μ [Debye]			9.02995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.28895017	Eh
Final Single Point Energy	-1369.30916115
Nuclear Repulsion	1925.2591884	Eh
Dispersion correction	-0.020210975	Eh

Report data

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