propiconazole_RS_CONF218_water

Title:	propiconazole_RS_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206941
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_CONF218_water
Cl	1.048124	-0.732810	-2.284547
Cl	5.756081	-0.308235	0.166957
O	-0.956489	-0.669270	-0.114945
O	-0.651215	0.649197	1.663271
N	-2.037479	1.887221	-0.503355
N	-2.796262	1.460063	-1.515749
N	-4.075502	2.324389	0.112240
C	-0.245393	0.431979	0.336152
C	-1.174242	-1.518969	1.002981
C	-1.289615	-0.521197	2.153206
C	-2.386966	-2.401394	0.777213
C	-0.615337	1.675280	-0.478236
C	1.266571	0.212372	0.274912
C	-3.659325	-1.677834	0.350603
C	1.913986	-0.296014	-0.850736
C	2.063628	0.567662	1.359076
C	-4.833202	-2.636717	0.216676
C	3.290094	-0.463671	-0.891088
C	3.439987	0.416053	1.345014
C	-2.813341	2.385960	0.460683
C	4.041446	-0.105326	0.213952
C	-4.002334	1.743701	-1.100587
H	-0.295288	-2.157688	1.158171
H	-2.325694	-0.282162	2.406253
H	-0.788293	-0.880015	3.053437
H	-2.562037	-2.947039	1.710037
H	-2.135776	-3.161588	0.032406
H	-0.268236	1.595867	-1.505317
H	-0.130326	2.544484	-0.035088
H	-3.494067	-1.168709	-0.599598
H	-3.915867	-0.897337	1.071534
H	1.603127	0.977760	2.246012
H	-5.064727	-3.121609	1.166893
H	-5.733016	-2.117042	-0.114759
H	-4.623268	-3.423538	-0.510530
H	3.764410	-0.866126	-1.775228
H	4.027224	0.703560	2.205674
H	-2.424049	2.804250	1.374381
H	-4.870365	1.531390	-1.704722

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	1.730989
Cl2	C21	1.727239
O3	C9	1.420973
O3	C8	1.386324
O4	C10	1.420357
O4	C8	1.404678
N5	C12	1.438067
N5	N6	1.335349
N5	C20	1.334193
N6	C22	1.306683
N7	C22	1.346663
N7	C20	1.310822
C8	C12	1.531628
C8	C13	1.529056
C9	C10	1.527049
C9	C11	1.516689
C9	H23	1.097545
C10	H24	1.092991
C10	H25	1.091096
C11	C14	1.524609
C11	H26	1.094778
C11	H27	1.093494
C12	H29	1.089556
C12	H28	1.087051
C13	C15	1.394520
C13	C16	1.391741
C14	C17	1.521637
C14	H31	1.093037
C14	H30	1.090596
C15	C18	1.386871
C16	C19	1.384755
C16	H32	1.080230
C17	H35	1.091782
C17	H33	1.091621
C17	H34	1.090677
C18	C21	1.383494
C18	H36	1.081041
C19	C21	1.383073
C19	H37	1.080853
C20	H38	1.077664
C22	H39	1.078672

Solvation input


CPCM Dielectric	-0.02697436Eh
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	-1817.03465067	Eh
Nuclear Repulsion	2180.29879017	Eh
Electronic Energy	-3997.33344084	Eh
One Electron Energy	-6826.11102033	Eh
Two Electron Energy	2828.77757949	Eh
Potential Energy	-3628.96797984	Eh
Kinetic Energy	1811.93332917	Eh
Virial Ratio	2.00281540
Dispersion correction	-0.022869314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.67868	37.77576	1.09708
y	-8.95925	8.52541	-0.43385
z	12.58600	-10.92443	1.66156
μ [Debye]			5.17966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03465067	Eh
Final Single Point Energy	-1817.05751998
CPCM Dielectric	-0.02697436	Eh
Nuclear Repulsion	2180.29879017	Eh
Dispersion correction	-0.022869314	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License