penconazole_CONF2_water

Title:	penconazole_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465724
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_CONF2_water
Cl	0.406266	0.424560	2.172144
Cl	-4.391461	-0.076617	-0.119113
N	1.869758	1.443806	-0.877842
N	0.836510	2.121705	-1.408818
N	1.757902	3.253719	0.206446
C	1.575315	-0.960319	-0.372463
C	1.979073	-2.351642	-0.870018
C	2.188188	0.087260	-1.304027
C	0.083215	-0.760209	-0.265145
C	1.427293	-3.503544	-0.038033
C	-0.529915	-0.137905	0.819174
C	-0.751925	-1.155209	-1.309501
C	1.837350	-3.459610	1.426563
C	-1.899545	0.078484	0.879991
C	-2.120335	-0.957944	-1.283001
C	2.425163	2.112161	0.106573
C	-2.683658	-0.338915	-0.179123
C	0.784121	3.226232	-0.735247
H	2.029289	-0.817431	0.609971
H	1.679182	-2.478025	-1.913797
H	3.072030	-2.396411	-0.863787
H	1.823102	-0.015743	-2.323959
H	3.272886	-0.006808	-1.317140
H	0.337111	-3.531365	-0.113949
H	1.781202	-4.436210	-0.483493
H	-0.320792	-1.633171	-2.179826
H	2.922303	-3.398496	1.532851
H	1.506000	-4.356613	1.950734
H	1.406585	-2.605045	1.951319
H	-2.341106	0.565990	1.738028
H	-2.733245	-1.281742	-2.112710
H	3.265145	1.802149	0.707242
H	0.078192	4.023547	-0.893878
H	1.947909	3.995867	0.871353

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	1.738772
Cl2	C17	1.728870
N3	C16	1.313105
N3	C8	1.457137
N3	N4	1.345022
N4	C18	1.294767
N5	C16	1.326034
N5	H34	1.014390
N5	C18	1.354914
C6	H19	1.091644
C6	C7	1.531784
C6	C8	1.529983
C6	C9	1.509279
C7	H21	1.093891
C7	H20	1.093335
C7	C10	1.524316
C8	H22	1.088191
C8	H23	1.088848
C9	C12	1.394333
C9	C11	1.392458
C10	H24	1.093176
C10	C13	1.521551
C10	H25	1.092498
C11	C14	1.387951
C12	H26	1.082492
C12	C15	1.382809
C13	H28	1.090487
C13	H27	1.091859
C13	H29	1.091425
C14	C17	1.382309
C14	H30	1.081141
C15	C17	1.385307
C15	H31	1.081166
C16	H32	1.078184
C18	H33	1.076667

Solvation input


CPCM Dielectric	-0.11337519Eh
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	-1589.61053252	Eh
Nuclear Repulsion	1622.57244665	Eh
Electronic Energy	-3212.18297917	Eh
One Electron Energy	-5382.54973890	Eh
Two Electron Energy	2170.36675972	Eh
Potential Energy	-3174.84176609	Eh
Kinetic Energy	1585.23123357	Eh
Virial Ratio	2.00276256

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	24.18512	-19.38141	4.80370
y	-15.69791	19.62684	3.92893
z	-5.57351	5.16955	-0.40396
μ [Debye]			15.80729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.61053252	Eh
Dispersion correction	-0.01938003	Eh
Final Single Point Energy	-1589.62991255	Eh
CPCM Dielectric	-0.11337519	Eh
Nuclear Repulsion	1622.57244665	Eh

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