propiconazole_RS_CONF209_water

Title:	propiconazole_RS_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206944
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_RS_CONF209_water
Cl	0.848846	-1.118354	-2.106267
Cl	5.664990	-0.547883	0.096862
O	-1.035252	-0.652686	0.075294
O	-0.646848	0.884181	1.646025
N	-2.071028	1.860971	-0.639967
N	-2.668088	2.704083	0.206961
N	-4.193795	1.638523	-1.048946
C	-0.288063	0.489613	0.356735
C	-1.508751	-1.233462	1.289759
C	-0.944464	-0.301890	2.363452
C	-3.024290	-1.306059	1.282973
C	-0.654616	1.616774	-0.612843
C	1.211493	0.206415	0.262039
C	-3.619569	-2.103188	0.126893
C	1.789635	-0.506936	-0.787052
C	2.066747	0.701948	1.241424
C	-3.195327	-3.564622	0.103041
C	3.154967	-0.744282	-0.844901
C	3.433301	0.481662	1.208969
C	-2.991655	1.223788	-1.363515
C	3.964617	-0.249907	0.162245
C	-3.931955	2.535593	-0.079221
H	-1.080667	-2.234404	1.392419
H	-1.662362	-0.062380	3.147389
H	-0.046262	-0.717223	2.831145
H	-3.432871	-0.290061	1.282316
H	-3.332818	-1.760283	2.230134
H	-0.328344	1.370472	-1.621620
H	-0.145077	2.534294	-0.323595
H	-3.360390	-1.630491	-0.822836
H	-4.708083	-2.046192	0.201335
H	1.661183	1.277994	2.061228
H	-2.128670	-3.680604	-0.093360
H	-3.410780	-4.057683	1.052934
H	-3.725232	-4.112076	-0.677269
H	3.576048	-1.306636	-1.666523
H	4.065640	0.875672	1.991890
H	-2.741752	0.498989	-2.121276
H	-4.702709	3.094307	0.427979

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	1.731833
Cl2	C21	1.727522
O3	C9	1.427034
O3	C8	1.393681
O4	C10	1.417759
O4	C8	1.395234
N5	C12	1.437564
N5	N6	1.335891
N5	C20	1.333071
N6	C22	1.306770
N7	C22	1.346722
N7	C20	1.310000
C8	C12	1.531318
C8	C13	1.528999
C9	C10	1.529400
C9	C11	1.517292
C9	H23	1.093471
C10	H25	1.094534
C10	H24	1.089633
C11	C14	1.525219
C11	H26	1.095076
C11	H27	1.094816
C12	H29	1.088640
C12	H28	1.088462
C13	C15	1.394170
C13	C16	1.391477
C14	C17	1.521953
C14	H31	1.092544
C14	H30	1.092063
C15	C18	1.387015
C16	C19	1.384575
C16	H32	1.080921
C17	H34	1.091708
C17	H33	1.090771
C17	H35	1.090591
C18	C21	1.383576
C18	H36	1.081024
C19	C21	1.383156
C19	H37	1.080769
C20	H38	1.077955
C22	H39	1.078645

Solvation input


CPCM Dielectric	-0.02708674Eh
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	-1817.03456317	Eh
Nuclear Repulsion	2190.35415184	Eh
Electronic Energy	-4007.38871501	Eh
One Electron Energy	-6846.04256191	Eh
Two Electron Energy	2838.65384690	Eh
Potential Energy	-3628.97343316	Eh
Kinetic Energy	1811.93886999	Eh
Virial Ratio	2.00281229
Dispersion correction	-0.023137143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.69239	33.73569	1.04330
y	-8.67434	7.81386	-0.86048
z	11.37455	-10.54220	0.83236
μ [Debye]			4.03635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03456317	Eh
Final Single Point Energy	-1817.05770031
CPCM Dielectric	-0.02708674	Eh
Nuclear Repulsion	2190.35415184	Eh
Dispersion correction	-0.023137143	Eh

Report data

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