propiconazole_RR_CONF86_water

Title:	propiconazole_RR_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207097
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_CONF86_water
Cl	-0.342639	-1.046911	2.205527
Cl	0.583232	-5.270322	-0.904329
O	-0.749895	1.182139	0.267886
O	0.553428	1.347803	-1.525592
N	1.632856	2.674905	0.702425
N	2.343681	3.446902	-0.126430
N	1.100727	4.709305	1.252679
C	0.458948	0.745699	-0.269804
C	-1.668730	1.398508	-0.801758
C	-0.762893	1.456244	-2.042589
C	-2.724647	0.311212	-0.900440
C	1.622671	1.241179	0.591135
C	0.505173	-0.779532	-0.386099
C	-3.590549	0.128904	0.341001
C	0.142051	-1.639188	0.649453
C	0.930373	-1.364484	-1.574770
C	-4.410588	1.355671	0.716904
C	0.162799	-3.017284	0.500762
C	0.962727	-2.737523	-1.752717
C	0.893045	3.440312	1.504491
C	0.567556	-3.553716	-0.708934
C	1.994634	4.648979	0.247406
H	-2.141143	2.366797	-0.621528
H	-0.979970	0.638488	-2.738150
H	-0.845002	2.397566	-2.584540
H	-2.245126	-0.639176	-1.154345
H	-3.362389	0.565748	-1.753856
H	2.567337	0.923498	0.154160
H	1.565237	0.812656	1.589707
H	-2.965027	-0.169068	1.184829
H	-4.266738	-0.709626	0.157740
H	1.243207	-0.736922	-2.397028
H	-5.100838	1.127323	1.529776
H	-3.786010	2.184882	1.052109
H	-5.004903	1.710861	-0.127301
H	-0.132849	-3.658634	1.318989
H	1.290559	-3.154021	-2.694526
H	0.239373	3.040900	2.262838
H	2.410950	5.524824	-0.225013

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	1.734094
Cl2	C21	1.727762
O3	C9	1.426608
O3	C8	1.393159
O4	C10	1.418360
O4	C8	1.395872
N5	C12	1.438075
N5	N6	1.337255
N5	C20	1.332846
N6	C22	1.306360
N7	C22	1.346582
N7	C20	1.310299
C8	C13	1.530356
C8	C12	1.530022
C9	C10	1.537379
C9	C11	1.518852
C9	H23	1.092355
C10	H24	1.095286
C10	H25	1.089284
C11	C14	1.524532
C11	H27	1.095364
C11	H26	1.094370
C12	H28	1.088238
C12	H29	1.088153
C13	C15	1.393999
C13	C16	1.391367
C14	C17	1.522736
C14	H31	1.092680
C14	H30	1.091838
C15	C18	1.386250
C16	C19	1.384900
C16	H32	1.080651
C17	H35	1.091811
C17	H34	1.090895
C17	H33	1.090573
C18	C21	1.383818
C18	H36	1.080848
C19	C21	1.382684
C19	H37	1.080717
C20	H38	1.077918
C22	H39	1.078704

Solvation input


CPCM Dielectric	-0.02738788Eh
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	-1817.03376350	Eh
Nuclear Repulsion	2194.37919628	Eh
Electronic Energy	-4011.41295977	Eh
One Electron Energy	-6853.90214743	Eh
Two Electron Energy	2842.48918766	Eh
Potential Energy	-3628.96360490	Eh
Kinetic Energy	1811.92984140	Eh
Virial Ratio	2.00281684
Dispersion correction	-0.022880726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.31607	19.33253	-0.98354
y	20.03915	-21.42576	-1.38661
z	-6.48384	5.65457	-0.82927
μ [Debye]			4.80779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0337635	Eh
Final Single Point Energy	-1817.05664422
CPCM Dielectric	-0.02738788	Eh
Nuclear Repulsion	2194.37919628	Eh
Dispersion correction	-0.022880726	Eh

Report data

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