propiconazole_RR_CONF153_water

Title:	propiconazole_RR_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434761
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_RR_CONF153_water
Cl	0.251854	-0.327802	1.925852
Cl	1.795318	-4.222534	-1.341505
O	-1.238243	1.592198	0.342644
O	-1.102593	1.714235	-1.868519
N	1.687404	2.219321	0.429568
N	1.479275	2.776127	1.624867
N	3.318800	1.489680	1.665878
C	-0.362463	1.399526	-0.721701
C	-2.563218	1.294636	-0.103984
C	-2.411376	1.222058	-1.631497
C	-3.113112	0.021108	0.510793
C	0.786674	2.412088	-0.674400
C	0.162432	-0.037804	-0.804735
C	-4.570006	-0.208802	0.124868
C	0.458249	-0.849204	0.290352
C	0.418305	-0.565021	-2.069484
C	-5.125998	-1.491911	0.721898
C	0.956304	-2.135845	0.130399
C	0.917461	-1.841243	-2.257034
C	2.778214	1.451955	0.474150
C	1.177829	-2.621382	-1.144495
C	2.478680	2.309554	2.325067
H	-3.194441	2.139710	0.185884
H	-2.512620	0.194384	-1.999458
H	-3.120589	1.850789	-2.166977
H	-3.031758	0.080442	1.599090
H	-2.509199	-0.835295	0.193507
H	0.379713	3.420506	-0.615624
H	1.361366	2.335828	-1.596614
H	-4.670895	-0.246356	-0.964294
H	-5.171487	0.642693	0.455811
H	0.217117	0.035041	-2.945852
H	-5.077308	-1.475189	1.812156
H	-6.168472	-1.643374	0.440474
H	-4.563068	-2.362570	0.381044
H	1.169919	-2.745452	0.997069
H	1.095458	-2.214127	-3.255550
H	3.150056	0.910815	-0.381933
H	2.614942	2.581045	3.360035

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	1.728965
Cl2	C21	1.727366
O3	C8	1.391741
O3	C9	1.429538
O4	C8	1.400723
O4	C10	1.418214
N5	C20	1.334430
N5	C12	1.437783
N5	N6	1.334950
N6	C22	1.306438
N7	C20	1.309149
N7	C22	1.346301
C8	C13	1.532425
C8	C12	1.532330
C9	H23	1.093899
C9	C10	1.536756
C9	C11	1.517303
C10	H25	1.088588
C10	H24	1.096248
C11	H26	1.092945
C11	H27	1.094901
C11	C14	1.524578
C12	H29	1.089296
C12	H28	1.089027
C13	C15	1.394666
C13	C16	1.393922
C14	H30	1.094469
C14	C17	1.520507
C14	H31	1.093776
C15	C18	1.388916
C16	H32	1.081005
C16	C19	1.383139
C17	H35	1.091384
C17	H33	1.091473
C17	H34	1.090363
C18	C21	1.382091
C18	H36	1.080911
C19	C21	1.383529
C19	H37	1.080629
C20	H38	1.078878
C22	H39	1.078626

Solvation input


CPCM Dielectric	-0.03212314Eh
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	-1817.03250889	Eh
Nuclear Repulsion	2229.35130957	Eh
Electronic Energy	-4046.38381846	Eh
One Electron Energy	-6924.46912111	Eh
Two Electron Energy	2878.08530265	Eh
Potential Energy	-3628.96853296	Eh
Kinetic Energy	1811.93602408	Eh
Virial Ratio	2.00281273
Dispersion correction	-0.023497330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.90047	29.23726	-1.66321
y	9.10732	-9.28744	-0.18012
z	-4.45964	2.18310	-2.27654
μ [Debye]			7.18092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03250889	Eh
Final Single Point Energy	-1817.05600622
CPCM Dielectric	-0.03212314	Eh
Nuclear Repulsion	2229.35130957	Eh
Dispersion correction	-0.023497330	Eh

Report data

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