propiconazole_RS_CONF205_water

Title:	propiconazole_RS_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434554
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF205_water
Cl	1.564029	2.240963	1.155341
Cl	5.660458	-0.858633	-0.252341
O	-0.975942	-1.050021	-0.600028
O	-0.799665	0.454568	1.028409
N	-2.057740	1.517547	-1.260915
N	-2.567961	2.519938	-0.539951
N	-4.202698	1.390285	-1.582471
C	-0.308112	0.123024	-0.230439
C	-1.447465	-1.718976	0.573126
C	-1.004292	-0.777377	1.696469
C	-2.948623	-1.921355	0.475663
C	-0.652993	1.210964	-1.249133
C	1.204286	-0.103781	-0.210619
C	-3.490151	-2.831198	1.570926
C	2.098650	0.785973	0.383669
C	1.742918	-1.226658	-0.831252
C	-4.992543	-3.037019	1.452786
C	3.467024	0.561533	0.378145
C	3.104921	-1.475121	-0.854449
C	-3.042588	0.848718	-1.861417
C	3.956936	-0.574278	-0.241929
C	-3.848924	2.402648	-0.768310
H	-0.945450	-2.687895	0.657076
H	-1.760585	-0.630742	2.467164
H	-0.084874	-1.124312	2.178423
H	-3.182588	-2.357459	-0.500026
H	-3.451444	-0.949283	0.515388
H	-0.354871	0.870123	-2.239848
H	-0.109529	2.129704	-1.044908
H	-3.258837	-2.415033	2.555897
H	-2.982981	-3.799079	1.523188
H	1.084688	-1.934823	-1.313459
H	-5.368004	-3.693857	2.237895
H	-5.529679	-2.090063	1.530083
H	-5.255746	-3.486298	0.493493
H	4.136849	1.266126	0.850989
H	3.487468	-2.359804	-1.343355
H	-2.872001	0.001693	-2.505405
H	-4.562454	3.085811	-0.335379

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	1.731558
Cl2	C21	1.727123
O3	C8	1.399510
O3	C9	1.430428
O4	C10	1.416286
O4	C8	1.391490
N5	C20	1.333364
N5	N6	1.336002
N5	C12	1.437862
N6	C22	1.306434
N7	C22	1.346437
N7	C20	1.310329
C8	C13	1.529438
C8	C12	1.529802
C9	C10	1.531310
C9	C11	1.517871
C9	H23	1.094473
C10	H25	1.094520
C10	H24	1.089703
C11	H26	1.094027
C11	C14	1.523374
C11	H27	1.095140
C12	H28	1.089296
C12	H29	1.086805
C13	C15	1.394535
C13	C16	1.391461
C14	H31	1.093752
C14	H30	1.094014
C14	C17	1.521020
C15	C18	1.386669
C16	C19	1.384675
C16	H32	1.080411
C17	H35	1.091499
C17	H34	1.091428
C17	H33	1.090323
C18	H36	1.081063
C18	C21	1.383681
C19	H37	1.080757
C19	C21	1.382978
C20	H38	1.077623
C22	H39	1.078548

Solvation input


CPCM Dielectric	-0.02954876Eh
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	-1817.03656069	Eh
Nuclear Repulsion	2154.38814009	Eh
Electronic Energy	-3971.42470079	Eh
One Electron Energy	-6774.19790259	Eh
Two Electron Energy	2802.77320181	Eh
Potential Energy	-3628.97166386	Eh
Kinetic Energy	1811.93510317	Eh
Virial Ratio	2.00281547
Dispersion correction	-0.021705180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.81805	39.74457	0.92652
y	-20.85130	18.78332	-2.06798
z	4.12346	-4.22412	-0.10066
μ [Debye]			5.76553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03656069	Eh
Final Single Point Energy	-1817.05826587
CPCM Dielectric	-0.02954876	Eh
Nuclear Repulsion	2154.38814009	Eh
Dispersion correction	-0.021705180	Eh

Report data

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