penconazole_CONF22_water

Title:	penconazole_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207471
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_CONF22_water
Cl	-0.047075	-0.166799	2.275642
Cl	4.427687	1.177394	-0.307228
N	-1.323547	-1.842736	-0.637890
N	-0.186321	-2.296887	-1.168987
N	-0.784869	-3.552660	0.592374
C	-1.581494	0.609967	-0.327699
C	-2.278333	1.842888	-0.921005
C	-1.971853	-0.642241	-1.120125
C	-0.081552	0.758195	-0.288939
C	-3.776312	1.918621	-0.633291
C	0.690769	0.428696	0.821620
C	0.606211	1.210687	-1.413617
C	-4.105183	2.172306	0.829519
C	2.072816	0.554220	0.832333
C	1.982569	1.344935	-1.440871
C	-1.656521	-2.589876	0.412690
C	2.705655	1.014396	-0.306899
C	0.092085	-3.316726	-0.400095
H	-1.940170	0.477264	0.694628
H	-1.800764	2.741863	-0.522737
H	-2.119646	1.865856	-2.002328
H	-1.710815	-0.532267	-2.172145
H	-3.047855	-0.802950	-1.067049
H	-4.192838	2.729259	-1.235401
H	-4.281446	1.011322	-0.974010
H	0.051435	1.468506	-2.306482
H	-3.647039	3.098878	1.179458
H	-3.758484	1.368731	1.481056
H	-5.181636	2.260911	0.979215
H	2.640343	0.295134	1.715030
H	2.478250	1.701569	-2.332698
H	-2.541927	-2.410637	1.001800
H	0.964963	-3.926902	-0.571356

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	1.735859
Cl2	C17	1.729729
N3	C8	1.447080
N3	N4	1.334766
N3	C16	1.331468
N4	C18	1.307202
N5	C18	1.345254
N5	C16	1.311113
C6	C7	1.535477
C6	C8	1.532431
C6	C9	1.507747
C6	H19	1.091518
C7	C10	1.527238
C7	H21	1.093146
C7	H20	1.093090
C8	H22	1.089487
C8	H23	1.089231
C9	C12	1.393796
C9	C11	1.392261
C10	C13	1.520633
C10	H25	1.092905
C10	H24	1.092321
C11	C14	1.387777
C12	C15	1.383158
C12	H26	1.082338
C13	H27	1.091279
C13	H28	1.091070
C13	H29	1.090418
C14	C17	1.382062
C14	H30	1.080910
C15	C17	1.384919
C15	H31	1.080853
C16	H32	1.078481
C18	H33	1.078685

Solvation input


CPCM Dielectric	-0.02575109Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1589.15465754	Eh
Nuclear Repulsion	1582.26853353	Eh
Electronic Energy	-3171.42319106	Eh
One Electron Energy	-5321.72339161	Eh
Two Electron Energy	2150.30020055	Eh
Potential Energy	-3174.08492713	Eh
Kinetic Energy	1584.93026959	Eh
Virial Ratio	2.00266535
Dispersion correction	-0.017942728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.53070	30.56638	-1.96432
y	9.11579	-7.50319	1.61260
z	-8.36534	7.39994	-0.96540
μ [Debye]			6.91024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15465754	Eh
Final Single Point Energy	-1589.17260026
CPCM Dielectric	-0.02575109	Eh
Nuclear Repulsion	1582.26853353	Eh
Dispersion correction	-0.017942728	Eh

Report data

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