penconazole_CONF40_gas

Title:	penconazole_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207530
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF40_gas
Cl	0.142103	0.982214	2.921673
Cl	4.553964	0.686646	-0.075544
N	-1.466401	-1.707741	-0.329445
N	-2.115872	-1.932525	-1.475981
N	-0.246575	-3.165424	-1.387426
C	-1.471709	0.704997	0.303483
C	-2.181221	1.307983	-0.913720
C	-1.927559	-0.729421	0.623808
C	0.034190	0.743041	0.212659
C	-3.690471	1.520521	-0.690800
C	0.845844	0.845614	1.341663
C	0.688063	0.610613	-1.010336
C	-4.572438	0.666712	-1.592569
C	2.230114	0.833855	1.267839
C	2.067326	0.590256	-1.117884
C	-0.348684	-2.447280	-0.297860
C	2.833147	0.705654	0.029273
C	-1.350359	-2.812795	-2.075826
H	-1.772612	1.302427	1.169071
H	-1.700023	2.263188	-1.135028
H	-2.032769	0.680117	-1.794625
H	-3.015056	-0.787290	0.663536
H	-1.552389	-1.022501	1.604892
H	-3.947518	1.326753	0.355773
H	-3.934116	2.573013	-0.848516
H	0.102200	0.511795	-1.913970
H	-4.351249	-0.394727	-1.484063
H	-4.415220	0.918572	-2.642377
H	-5.629249	0.822176	-1.373328
H	2.826079	0.923336	2.164812
H	2.538797	0.479396	-2.083850
H	0.346471	-2.430667	0.527853
H	-1.604423	-3.220573	-3.041734

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	C11	1.735034
Cl2	C17	1.724111
N3	C8	1.441689
N3	C16	1.340599
N3	N4	1.336744
N4	C18	1.311754
N5	C18	1.347806
N5	C16	1.308935
C6	C8	1.538818
C6	C7	1.532509
C6	C9	1.509115
C6	H19	1.093941
C7	C10	1.540358
C7	H20	1.092220
C7	H21	1.091901
C8	H23	1.090493
C8	H22	1.089760
C9	C11	1.394257
C9	C12	1.393127
C10	C13	1.523169
C10	H24	1.094959
C10	H25	1.091777
C11	C14	1.386287
C12	C15	1.383599
C12	H26	1.081460
C13	H28	1.090985
C13	H29	1.090452
C13	H27	1.089656
C14	C17	1.383521
C14	H30	1.080621
C15	C17	1.384113
C15	H31	1.080586
C16	H32	1.079499
C18	H33	1.078800

Total SCF energy

	Value	Units
Total Energy	-1589.13920732	Eh
Nuclear Repulsion	1571.94890081	Eh
Electronic Energy	-3161.08810813	Eh
One Electron Energy	-5300.60015354	Eh
Two Electron Energy	2139.51204541	Eh
Potential Energy	-3174.01745308	Eh
Kinetic Energy	1584.87824576	Eh
Virial Ratio	2.00268851
Dispersion correction	-0.018337033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.81747	32.27772	-0.53975
y	1.49109	-0.76240	0.72869
z	-13.02870	13.40455	0.37585
μ [Debye]			2.49509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.13920732	Eh
Final Single Point Energy	-1589.15754435
Nuclear Repulsion	1571.94890081	Eh
Dispersion correction	-0.018337033	Eh

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