propiconazole_RS_CONF184_water

Title:	propiconazole_RS_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434559
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_CONF184_water
Cl	1.744777	2.255475	0.890313
Cl	5.298418	-1.552526	-0.231734
O	-1.313584	-0.852003	-0.279656
O	-0.791857	0.796203	1.159614
N	-2.079225	1.772985	-1.126437
N	-3.136621	1.162204	-1.669314
N	-3.796925	2.879896	-0.383604
C	-0.471699	0.240644	-0.091011
C	-1.857960	-1.239200	0.979294
C	-1.888698	0.086613	1.713656
C	-3.212543	-1.879190	0.779352
C	-0.746161	1.241719	-1.224426
C	0.994358	-0.178655	-0.109471
C	-3.182217	-3.212309	0.037931
C	2.034139	0.648699	0.312093
C	1.338538	-1.437832	-0.590630
C	-2.467110	-4.321905	0.795509
C	3.357370	0.235703	0.278614
C	2.651057	-1.876642	-0.636326
C	-2.490885	2.780839	-0.354286
C	3.651884	-1.031054	-0.193758
C	-4.135282	1.862170	-1.199903
H	-1.169076	-1.927972	1.484705
H	-2.829777	0.623771	1.544921
H	-1.740717	-0.019605	2.788032
H	-3.853576	-1.170058	0.247595
H	-3.660063	-2.024343	1.767425
H	-0.628965	0.752851	-2.190043
H	-0.042297	2.070986	-1.191771
H	-2.724925	-3.080490	-0.945691
H	-4.213319	-3.518774	-0.150999
H	0.562814	-2.103738	-0.940233
H	-2.536411	-5.268479	0.258799
H	-1.406059	-4.112012	0.937470
H	-2.907002	-4.471769	1.783213
H	4.143394	0.896192	0.616611
H	2.881118	-2.863897	-1.011091
H	-1.813260	3.421029	0.187426
H	-5.156174	1.635068	-1.463861

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	1.731992
Cl2	C21	1.727556
O3	C8	1.392205
O3	C9	1.425209
O4	C8	1.405422
O4	C10	1.418993
N5	N6	1.336359
N5	C20	1.334710
N5	C12	1.438369
N6	C22	1.306760
N7	C20	1.310119
N7	C22	1.347811
C8	C13	1.524951
C8	C12	1.536916
C9	C11	1.511443
C9	C10	1.515920
C9	H23	1.097455
C10	H25	1.089708
C10	H24	1.096649
C11	H26	1.093872
C11	H27	1.094364
C11	C14	1.525723
C12	H28	1.088643
C12	H29	1.088198
C13	C15	1.394050
C13	C16	1.391223
C14	H30	1.092705
C14	H31	1.092148
C14	C17	1.522007
C15	C18	1.386588
C16	C19	1.384684
C16	H32	1.080463
C17	H35	1.091569
C17	H33	1.090350
C17	H34	1.090888
C18	H36	1.080889
C18	C21	1.383672
C19	H37	1.080763
C19	C21	1.382946
C20	H38	1.078179
C22	H39	1.078642

Solvation input


CPCM Dielectric	-0.02570246Eh
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	-1817.03466637	Eh
Nuclear Repulsion	2171.70271368	Eh
Electronic Energy	-3988.73738006	Eh
One Electron Energy	-6808.76048746	Eh
Two Electron Energy	2820.02310740	Eh
Potential Energy	-3628.96881423	Eh
Kinetic Energy	1811.93414785	Eh
Virial Ratio	2.00281496
Dispersion correction	-0.022361565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.38134	34.87706	0.49572
y	-20.26341	19.07598	-1.18743
z	2.50237	-2.10235	0.40001
μ [Debye]			3.42507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03466637	Eh
Final Single Point Energy	-1817.05702794
CPCM Dielectric	-0.02570246	Eh
Nuclear Repulsion	2171.70271368	Eh
Dispersion correction	-0.022361565	Eh

Report data

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