pyraclonil_CONF25_gas

Title:	pyraclonil_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362891
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_CONF25_gas
Cl	0.404475	-0.671512	2.534985
N	2.657415	0.595228	-0.289840
N	1.522443	1.104342	-0.741064
N	-0.717876	1.136711	0.023472
N	-1.563704	-1.056600	-0.332312
N	-1.090610	2.417231	0.175666
N	-5.348294	0.436968	-0.434042
C	4.844431	-0.911516	0.580995
C	3.670820	-0.745644	1.543149
C	5.078570	0.378436	-0.197964
C	3.875905	0.719125	-1.063558
C	2.519048	-0.098635	0.859797
C	1.185004	-0.005035	1.178795
C	0.620101	0.758197	0.149159
C	-1.763629	0.295881	-0.162867
C	-2.892178	1.096751	-0.112526
C	-2.392234	2.403671	0.105212
C	-1.009982	-1.463045	-1.617306
C	-2.596320	-1.936070	0.181222
C	-4.239498	0.718818	-0.291504
C	-1.983358	-1.410850	-2.707966
C	-2.812713	-1.347701	-3.572605
H	5.740517	-1.188267	1.137078
H	4.642233	-1.730485	-0.115241
H	3.974161	-0.130167	2.395732
H	3.357741	-1.705435	1.957292
H	5.279959	1.197722	0.497869
H	5.954764	0.290171	-0.841383
H	3.929346	1.736889	-1.447388
H	3.818160	0.044634	-1.921828
H	-2.960472	3.315268	0.200864
H	-0.149443	-0.837661	-1.862246
H	-0.628329	-2.481526	-1.510955
H	-3.492759	-1.977308	-0.443121
H	-2.880718	-1.618065	1.182056
H	-2.186251	-2.943555	0.257580
H	-3.550179	-1.283215	-4.335999

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	1.700785
N2	N3	1.323239
N2	C11	1.448692
N2	C12	1.349910
N3	C14	1.313977
N4	N6	1.342321
N4	C15	1.354739
N4	C14	1.396156
N5	C15	1.377638
N5	C19	1.450338
N5	C18	1.457057
N6	C17	1.303600
N7	C20	1.152903
C8	H23	1.090316
C8	H24	1.093773
C8	C9	1.526636
C8	C10	1.524983
C9	H25	1.094406
C9	H26	1.091207
C9	C12	1.487336
C10	H27	1.093604
C10	H28	1.090640
C10	C11	1.520436
C11	H30	1.093115
C11	H29	1.089048
C12	C13	1.374843
C13	C14	1.400639
C15	C16	1.384756
C16	C20	1.410722
C16	C17	1.416119
C17	H31	1.078449
C18	H32	1.091617
C18	H33	1.092828
C18	C21	1.462780
C19	H36	1.090419
C19	H35	1.087970
C19	H34	1.093210
C21	C22	1.199758
C22	H37	1.063384

Total SCF energy

	Value	Units
Total Energy	-1369.28908302	Eh
Nuclear Repulsion	1924.00025982	Eh
Electronic Energy	-3293.28934284	Eh
One Electron Energy	-5690.99774240	Eh
Two Electron Energy	2397.70839956	Eh
Potential Energy	-2734.09319669	Eh
Kinetic Energy	1364.80411367	Eh
Virial Ratio	2.00328616
Dispersion correction	-0.020142604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.11250	-15.73335	3.37915
y	-8.34075	7.19189	-1.14885
z	-8.00199	8.02549	0.02350
μ [Debye]			9.07215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.28908302	Eh
Final Single Point Energy	-1369.30922562
Nuclear Repulsion	1924.00025982	Eh
Dispersion correction	-0.020142604	Eh

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