penconazole_CONF1_water

Title:	penconazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465719
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_CONF1_water
Cl	0.280496	0.700507	2.230832
Cl	-4.404152	-0.075018	-0.211807
N	1.871565	1.455259	-0.853539
N	0.839444	2.051456	-1.476720
N	1.707118	3.371334	0.021038
C	1.577494	-0.890620	-0.122107
C	2.009951	-2.320320	-0.451513
C	2.224121	0.068152	-1.123842
C	0.079674	-0.699705	-0.101731
C	1.496382	-3.350818	0.544132
C	-0.588082	0.004329	0.896465
C	-0.701614	-1.190321	-1.147205
C	2.005959	-4.748684	0.231591
C	-1.962051	0.201442	0.879854
C	-2.071550	-1.009691	-1.199344
C	2.394366	2.238030	0.061538
C	-2.692031	-0.313989	-0.174501
C	0.754720	3.222458	-0.931009
H	1.983966	-0.655065	0.863768
H	1.697688	-2.591192	-1.464320
H	3.103728	-2.342539	-0.458261
H	1.910624	-0.142749	-2.144419
H	3.309092	-0.009512	-1.077098
H	1.803894	-3.062247	1.553390
H	0.403338	-3.354793	0.546579
H	-0.225597	-1.731329	-1.955133
H	3.096128	-4.791042	0.263164
H	1.693425	-5.070612	-0.763425
H	1.627447	-5.479420	0.946989
H	-2.447356	0.749663	1.675196
H	-2.642151	-1.407303	-2.027070
H	3.225083	2.011859	0.710009
H	0.038910	3.983595	-1.190339
H	1.869210	4.184997	0.604452

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	1.737707
Cl2	C17	1.729120
N3	C8	1.456511
N3	C16	1.312790
N3	N4	1.345020
N4	C18	1.294691
N5	C16	1.326020
N5	H34	1.014245
N5	C18	1.354850
C6	C9	1.510076
C6	C7	1.529565
C6	H19	1.092088
C6	C8	1.529981
C7	H21	1.094023
C7	H20	1.093919
C7	C10	1.522166
C8	H22	1.088272
C8	H23	1.088751
C9	C12	1.394321
C9	C11	1.392105
C10	H25	1.093054
C10	C13	1.520322
C10	H24	1.093818
C11	C14	1.388136
C12	H26	1.082603
C12	C15	1.382776
C13	H29	1.090431
C13	H27	1.091448
C13	H28	1.091500
C14	C17	1.382101
C14	H30	1.081035
C15	C17	1.385388
C15	H31	1.081116
C16	H32	1.077849
C18	H33	1.076553

Solvation input


CPCM Dielectric	-0.11380931Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.61120081	Eh
Nuclear Repulsion	1603.95871425	Eh
Electronic Energy	-3193.56991507	Eh
One Electron Energy	-5345.44331113	Eh
Two Electron Energy	2151.87339606	Eh
Potential Energy	-3174.85020947	Eh
Kinetic Energy	1585.23900866	Eh
Virial Ratio	2.00275806

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	25.14589	-20.35431	4.79157
y	-18.99135	23.15511	4.16376
z	-6.55313	6.10234	-0.45078
μ [Debye]			16.17575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.61120081	Eh
Dispersion correction	-0.01846786	Eh
Final Single Point Energy	-1589.62966867	Eh
CPCM Dielectric	-0.11380931	Eh
Nuclear Repulsion	1603.95871425	Eh

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