penconazole_CONF39_gas

Title:	penconazole_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465680
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF39_gas
Cl	-0.562201	-0.283530	2.141548
Cl	4.131691	-1.323656	-0.171437
N	-2.379750	-0.826922	-0.667521
N	-1.463934	-1.794620	-0.795498
N	-3.062506	-2.583554	0.450221
C	-1.255320	1.382888	-0.377795
C	-1.245099	2.808852	-0.947122
C	-2.218672	0.523653	-1.207770
C	0.097524	0.711705	-0.305738
C	-0.691254	3.864331	0.008601
C	0.502781	-0.042290	0.796757
C	0.983958	0.773771	-1.381069
C	0.791243	3.757807	0.338866
C	1.741537	-0.663055	0.852611
C	2.220491	0.153100	-1.359477
C	-3.335439	-1.341384	0.096381
C	2.600429	-0.558625	-0.229993
C	-1.895963	-2.841969	-0.102500
H	-1.671274	1.449282	0.630283
H	-0.708744	2.847049	-1.899089
H	-2.277767	3.083815	-1.183403
H	-1.894746	0.434265	-2.246406
H	-3.218982	0.955628	-1.217745
H	-0.883058	4.839342	-0.443778
H	-1.275879	3.848199	0.932871
H	0.717544	1.345904	-2.260850
H	1.108520	4.623532	0.918662
H	1.403879	3.729167	-0.563309
H	1.030685	2.874422	0.929548
H	2.033228	-1.220506	1.731915
H	2.889407	0.235554	-2.204643
H	-4.220226	-0.786226	0.368572
H	-1.344503	-3.766811	-0.032735
H	-0.585818	-1.631940	-1.275077

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.732295
Cl2	C17	1.712736
N3	C8	1.463512
N3	N4	1.338483
N3	C16	1.327237
N4	C18	1.328095
N4	H34	1.013681
N5	C16	1.320107
N5	C18	1.316473
C6	C8	1.534663
C6	H19	1.092542
C6	C7	1.535451
C6	C9	1.511908
C7	C10	1.527805
C7	H20	1.093333
C7	H21	1.094457
C8	H23	1.089643
C8	H22	1.091642
C9	C12	1.394975
C9	C11	1.395793
C10	C13	1.522570
C10	H24	1.091825
C10	H25	1.093765
C11	C14	1.386717
C12	H26	1.082741
C12	C15	1.383731
C13	H29	1.089315
C13	H27	1.089178
C13	H28	1.090900
C14	H30	1.081208
C14	C17	1.385869
C15	H31	1.080996
C15	C17	1.388034
C16	H32	1.079415
C18	H33	1.079031

Total SCF energy

	Value	Units
Total Energy	-1589.50027033	Eh
Nuclear Repulsion	1629.66043456	Eh
Electronic Energy	-3219.16070489	Eh
One Electron Energy	-5395.43310519	Eh
Two Electron Energy	2176.27240030	Eh
Potential Energy	-3174.74415424	Eh
Kinetic Energy	1585.24388391	Eh
Virial Ratio	2.00268500

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.19316	10.74785	-2.44531
y	23.76648	-24.31071	-0.54423
z	-10.06505	8.33390	-1.73115
μ [Debye]			7.74002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.50027033	Eh
Dispersion correction	-0.02018707	Eh
Final Single Point Energy	-1589.5204574	Eh
Nuclear Repulsion	1629.66043456	Eh

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