propiconazole_RR_CONF91_water

Title:	propiconazole_RR_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207094
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_CONF91_water
Cl	1.844887	-0.637576	-2.027173
Cl	0.500348	-5.373050	0.013673
O	-0.774970	1.052961	1.239273
O	-0.139321	1.206802	-0.911155
N	1.611838	2.635529	0.756590
N	1.239345	3.426149	1.767923
N	1.728578	4.651359	-0.049517
C	0.210182	0.656611	0.330497
C	-1.915403	1.524847	0.524213
C	-1.268078	2.052996	-0.744954
C	-2.955650	0.438833	0.291405
C	1.558867	1.200067	0.828512
C	0.296228	-0.862183	0.219507
C	-4.267870	1.006825	-0.237709
C	0.995372	-1.513380	-0.795544
C	-0.313086	-1.658326	1.183525
C	-5.309572	-0.074308	-0.478263
C	1.063410	-2.896322	-0.867699
C	-0.261295	-3.041278	1.137508
C	1.885155	3.378198	-0.316513
C	0.425557	-3.649023	0.102383
C	1.331480	4.616432	1.236423
H	-2.351266	2.331348	1.117917
H	-1.899890	1.965654	-1.629148
H	-0.965418	3.099877	-0.642441
H	-3.144586	-0.075678	1.237765
H	-2.572240	-0.313832	-0.405240
H	2.379706	0.799654	0.236664
H	1.722264	0.892318	1.859932
H	-4.093965	1.551611	-1.170034
H	-4.657461	1.739658	0.474703
H	-0.850840	-1.194557	1.997367
H	-6.244857	0.350865	-0.843431
H	-4.965731	-0.798166	-1.218991
H	-5.532513	-0.621979	0.438963
H	1.607160	-3.374157	-1.670219
H	-0.752807	-3.626577	1.901287
H	2.208657	2.955817	-1.254254
H	1.109917	5.504404	1.807147

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	1.733672
Cl2	C21	1.727927
O3	C9	1.426385
O3	C8	1.397674
O4	C10	1.420479
O4	C8	1.402342
N5	C12	1.438238
N5	N6	1.336647
N5	C20	1.333345
N6	C22	1.306811
N7	C22	1.346309
N7	C20	1.310245
C8	C12	1.536982
C8	C13	1.525273
C9	C11	1.521755
C9	C10	1.519459
C9	H23	1.092202
C10	H25	1.094565
C10	H24	1.090236
C11	C14	1.524630
C11	H27	1.094907
C11	H26	1.093625
C12	H29	1.088685
C12	H28	1.088297
C13	C15	1.393983
C13	C16	1.390841
C14	C17	1.520479
C14	H31	1.093781
C14	H30	1.093739
C15	C18	1.386493
C16	C19	1.384686
C16	H32	1.080093
C17	H35	1.091306
C17	H34	1.091272
C17	H33	1.090357
C18	C21	1.383645
C18	H36	1.080754
C19	C21	1.382969
C19	H37	1.080517
C20	H38	1.078155
C22	H39	1.078569

Solvation input


CPCM Dielectric	-0.02674138Eh
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	-1817.03470449	Eh
Nuclear Repulsion	2167.50929625	Eh
Electronic Energy	-3984.54400074	Eh
One Electron Energy	-6800.22446455	Eh
Two Electron Energy	2815.68046381	Eh
Potential Energy	-3628.96424306	Eh
Kinetic Energy	1811.92953857	Eh
Virial Ratio	2.00281753
Dispersion correction	-0.022076487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.38731	29.24670	-1.14061
y	18.71041	-19.65940	-0.94899
z	4.82943	-4.77994	0.04949
μ [Debye]			3.77355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03470449	Eh
Final Single Point Energy	-1817.05678097
CPCM Dielectric	-0.02674138	Eh
Nuclear Repulsion	2167.50929625	Eh
Dispersion correction	-0.022076487	Eh

Report data

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