penconazole_CONF56_water

Title:	penconazole_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466760
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_CONF56_water
Cl	-0.392969	-0.075444	3.061172
Cl	-4.343688	0.184124	-0.527897
N	1.972117	1.476946	-0.423474
N	0.909746	2.295335	-0.535893
N	2.045173	2.241656	-2.392199
C	1.503152	-0.691320	0.706216
C	2.238712	-1.643620	-0.236650
C	2.182323	0.683771	0.778258
C	0.029476	-0.531344	0.413005
C	1.737903	-3.080482	-0.160608
C	-0.896479	-0.218224	1.406683
C	-0.461325	-0.616163	-0.888508
C	2.533089	-4.008114	-1.065388
C	-2.238176	0.003146	1.135915
C	-1.794540	-0.405208	-1.195798
C	2.660875	1.432095	-1.540913
C	-2.673979	-0.092970	-0.173647
C	0.972801	2.756494	-1.743541
H	1.618346	-1.099117	1.713990
H	2.197052	-1.297740	-1.274222
H	3.296607	-1.623298	0.040891
H	3.256897	0.567962	0.911876
H	1.804413	1.275268	1.608914
H	1.803685	-3.426874	0.874741
H	0.680419	-3.129211	-0.432050
H	0.214952	-0.851990	-1.699621
H	2.453886	-3.704174	-2.110742
H	2.175842	-5.035984	-0.994399
H	3.592524	-4.008748	-0.802496
H	-2.926509	0.246803	1.933253
H	-2.134559	-0.481832	-2.219196
H	3.560424	0.867316	-1.725283
H	0.281887	3.454556	-2.185277
H	2.338567	2.441121	-3.342180

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	1.735293
Cl2	C17	1.729220
N3	C16	1.313419
N3	C8	1.455154
N3	N4	1.345745
N4	C18	1.294240
N5	C16	1.326335
N5	H34	1.014066
N5	C18	1.354916
C6	H19	1.093241
C6	C9	1.511055
C6	C7	1.528699
C6	C8	1.535363
C7	C10	1.523537
C7	H21	1.093885
C7	H20	1.094497
C8	H22	1.089025
C8	H23	1.087508
C9	C11	1.393855
C9	C12	1.393562
C10	H24	1.093738
C10	C13	1.520345
C10	H25	1.092853
C11	C14	1.386532
C12	H26	1.082067
C12	C15	1.384338
C13	H29	1.091565
C13	H27	1.091521
C13	H28	1.090496
C14	C17	1.383516
C14	H30	1.081166
C15	H31	1.081123
C15	C17	1.384087
C16	H32	1.078033
C18	H33	1.076932

Solvation input


CPCM Dielectric	-0.12046594Eh
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	-1589.61002755	Eh
Nuclear Repulsion	1595.30370252	Eh
Electronic Energy	-3184.91373006	Eh
One Electron Energy	-5328.11785096	Eh
Two Electron Energy	2143.20412090	Eh
Potential Energy	-3174.83329121	Eh
Kinetic Energy	1585.22326366	Eh
Virial Ratio	2.00276728

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.31495	-23.80665	5.50831
y	-14.73136	17.41828	2.68692
z	-12.61929	8.54345	-4.07584
μ [Debye]			18.70830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.61002755	Eh
Dispersion correction	-0.01843862	Eh
Final Single Point Energy	-1589.62846617	Eh
CPCM Dielectric	-0.12046594	Eh
Nuclear Repulsion	1595.30370252	Eh

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