propiconazole_RS_CONF40_water

Title:	propiconazole_RS_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434529
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_CONF40_water
Cl	0.677757	-0.833253	-2.132261
Cl	5.546358	-0.893763	0.021230
O	-1.129098	-0.438808	0.178392
O	-0.556708	0.986828	1.814200
N	-2.045721	2.048144	-0.447389
N	-2.661192	2.767070	0.497035
N	-4.166213	1.739365	-0.815518
C	-0.289428	0.623074	0.484786
C	-1.521706	-1.078754	1.385663
C	-1.483814	0.074425	2.377918
C	-2.891344	-1.707378	1.253130
C	-0.628360	1.808020	-0.433343
C	1.181310	0.240508	0.339308
C	-2.989516	-2.913358	0.323682
C	1.682783	-0.420898	-0.781851
C	2.088016	0.559032	1.345649
C	-2.909735	-2.591106	-1.162588
C	3.019627	-0.773938	-0.887522
C	3.429256	0.224322	1.264384
C	-2.954248	1.429248	-1.202973
C	3.882131	-0.449601	0.144699
C	-3.922656	2.555513	0.228673
H	-0.782482	-1.844670	1.656523
H	-2.464341	0.552778	2.477671
H	-1.144608	-0.235287	3.366786
H	-3.607913	-0.936560	0.949108
H	-3.184375	-2.017630	2.260775
H	-0.305137	1.620851	-1.455532
H	-0.113481	2.702704	-0.088194
H	-3.943467	-3.408496	0.521743
H	-2.216037	-3.640465	0.589460
H	1.744480	1.081567	2.226257
H	-3.647264	-1.833972	-1.439190
H	-1.930004	-2.217038	-1.455063
H	-3.114887	-3.480604	-1.760500
H	3.378269	-1.295608	-1.763889
H	4.102914	0.484732	2.068498
H	-2.689276	0.788258	-2.028361
H	-4.705996	3.016949	0.809295

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	1.733125
Cl2	C21	1.726898
O3	C8	1.387990
O3	C9	1.421680
O4	C10	1.417668
O4	C8	1.403958
N5	C20	1.333927
N5	N6	1.337010
N5	C12	1.437626
N6	C22	1.306930
N7	C22	1.347499
N7	C20	1.309639
C8	C12	1.536858
C8	C13	1.526627
C9	C10	1.521784
C9	C11	1.512826
C9	H23	1.098383
C10	H25	1.090340
C10	H24	1.095539
C11	C14	1.525745
C11	H27	1.094291
C11	H26	1.095473
C12	H29	1.088434
C12	H28	1.088290
C13	C16	1.391508
C13	C15	1.394966
C14	H30	1.092892
C14	H31	1.094346
C14	C17	1.522895
C15	C18	1.386707
C16	C19	1.384760
C16	H32	1.080060
C17	H34	1.088734
C17	H33	1.092570
C17	H35	1.091235
C18	H36	1.081103
C18	C21	1.383686
C19	H37	1.080846
C19	C21	1.383099
C20	H38	1.078120
C22	H39	1.078734

Solvation input


CPCM Dielectric	-0.02513870Eh
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	-1817.03286432	Eh
Nuclear Repulsion	2202.70323939	Eh
Electronic Energy	-4019.73610370	Eh
One Electron Energy	-6870.74725361	Eh
Two Electron Energy	2851.01114990	Eh
Potential Energy	-3628.97066744	Eh
Kinetic Energy	1811.93780312	Eh
Virial Ratio	2.00281194
Dispersion correction	-0.023729464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.25089	32.11412	0.86322
y	-7.62260	6.77776	-0.84484
z	8.99553	-8.25130	0.74423
μ [Debye]			3.60612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03286432	Eh
Final Single Point Energy	-1817.05659378
CPCM Dielectric	-0.0251387	Eh
Nuclear Repulsion	2202.70323939	Eh
Dispersion correction	-0.023729464	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License