propiconazole_RR_CONF50_water

Title:	propiconazole_RR_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207119
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF50_water
Cl	0.029374	-0.987175	2.192450
Cl	0.205558	-5.152522	-1.120995
O	-0.573597	1.320857	0.389595
O	0.465825	1.475148	-1.571712
N	1.882565	2.662615	0.583757
N	1.543876	3.191558	1.762425
N	2.000637	4.810791	0.277245
C	0.515297	0.836574	-0.328683
C	-1.624903	1.610084	-0.527982
C	-0.886628	1.789560	-1.862984
C	-2.689189	0.527501	-0.574785
C	1.826520	1.244946	0.345975
C	0.459647	-0.683001	-0.493798
C	-3.399132	0.300154	0.752051
C	0.225099	-1.555397	0.568124
C	0.646384	-1.249581	-1.750711
C	-4.463145	-0.781917	0.655153
C	0.147191	-2.927445	0.386132
C	0.573968	-2.616135	-1.962923
C	2.137740	3.637450	-0.289802
C	0.316533	-3.444810	-0.886073
C	1.633045	4.473360	1.527722
H	-2.078556	2.548467	-0.199610
H	-1.280744	1.125964	-2.638411
H	-0.931890	2.813603	-2.233413
H	-2.253562	-0.412104	-0.930914
H	-3.419629	0.829220	-1.332867
H	2.659147	0.954505	-0.293903
H	1.956706	0.741540	1.299957
H	-3.856633	1.236712	1.085232
H	-2.669895	0.023856	1.516424
H	0.848525	-0.611210	-2.598812
H	-4.962768	-0.936639	1.612106
H	-5.229593	-0.524087	-0.078101
H	-4.028662	-1.737088	0.353767
H	-0.043288	-3.579101	1.227364
H	0.714483	-3.019689	-2.955614
H	2.442166	3.453903	-1.307147
H	1.432264	5.201280	2.298016

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	C15	1.731941
Cl2	C21	1.727363
O3	C9	1.425077
O3	C8	1.391454
O4	C10	1.418740
O4	C8	1.398337
N5	C12	1.438564
N5	N6	1.335571
N5	C20	1.333613
N6	C22	1.306160
N7	C22	1.346357
N7	C20	1.310370
C8	C12	1.530110
C8	C13	1.529532
C9	C10	1.536064
C9	C11	1.518842
C9	H23	1.092791
C10	H24	1.094063
C10	H25	1.089922
C11	C14	1.521907
C11	H26	1.095197
C11	H27	1.095110
C12	H28	1.089526
C12	H29	1.086484
C13	C15	1.394190
C13	C16	1.391299
C14	C17	1.520655
C14	H30	1.094284
C14	H31	1.091968
C15	C18	1.386256
C16	C19	1.384828
C16	H32	1.080580
C17	H35	1.091769
C17	H34	1.091595
C17	H33	1.090560
C18	C21	1.383781
C18	H36	1.081022
C19	C21	1.382961
C19	H37	1.080757
C20	H38	1.077662
C22	H39	1.078672

Solvation input


CPCM Dielectric	-0.02915402Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03481919	Eh
Nuclear Repulsion	2196.67804910	Eh
Electronic Energy	-4013.71286830	Eh
One Electron Energy	-6858.77439851	Eh
Two Electron Energy	2845.06153022	Eh
Potential Energy	-3628.97831205	Eh
Kinetic Energy	1811.94349285	Eh
Virial Ratio	2.00280987
Dispersion correction	-0.022873978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.97067	19.35627	-0.61439
y	16.00426	-17.09757	-1.09331
z	-6.18984	4.30997	-1.87987
μ [Debye]			5.74397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03481919	Eh
Final Single Point Energy	-1817.05769317
CPCM Dielectric	-0.02915402	Eh
Nuclear Repulsion	2196.6780491	Eh
Dispersion correction	-0.022873978	Eh

Report data

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