oxpoconazole_CONF157_water

Title:	oxpoconazole_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211930
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF157_water
Cl	-4.531608	1.646690	-2.821501
O	2.392175	1.517746	0.542539
O	1.761015	-2.288469	-1.617994
N	2.272352	-0.619450	-0.166405
N	0.969863	-2.458296	0.499528
N	0.542729	-3.718668	2.252052
C	1.941940	0.265074	1.001915
C	3.112065	0.114852	-1.145102
C	3.519717	1.296690	-0.272665
C	0.438188	0.373173	1.245301
C	2.711243	-0.122030	2.260705
C	4.334615	-0.670402	-1.591860
C	2.292996	0.610260	-2.336419
C	0.017743	1.565559	2.096931
C	1.699104	-1.773483	-0.519351
C	-1.489851	1.543791	2.372716
C	-2.300017	1.573087	1.107946
C	-0.365875	-2.772148	0.431525
C	1.467750	-3.066306	1.607161
C	-2.888320	0.418949	0.598396
C	-2.423338	2.752153	0.376143
C	-0.609108	-3.530529	1.532832
C	-3.577690	0.430277	-0.606150
C	-3.107225	2.785399	-0.828982
C	-3.678197	1.617824	-1.311760
H	4.413302	1.070414	0.321878
H	3.718542	2.196168	-0.853957
H	0.084923	-0.530907	1.742203
H	-0.066627	0.420748	0.276589
H	3.760904	-0.329958	2.054742
H	2.286408	-0.995038	2.749002
H	2.667133	0.697140	2.978187
H	5.023046	0.004388	-2.103222
H	4.085266	-1.469685	-2.285822
H	4.864947	-1.099956	-0.741557
H	1.440222	1.208811	-2.013700
H	2.920243	1.240677	-2.967940
H	1.924457	-0.207038	-2.951249
H	0.537457	1.554628	3.057669
H	0.280129	2.504596	1.606290
H	-1.743671	2.402984	2.997300
H	-1.740194	0.650765	2.950476
H	-1.004807	-2.409279	-0.355919
H	2.515148	-3.034837	1.861129
H	-2.805134	-0.512934	1.145274
H	-1.977183	3.666328	0.749504
H	-1.550744	-3.950688	1.847202
H	-4.026313	-0.477507	-0.986236
H	-3.192266	3.710798	-1.382293

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	C25	1.734492
O2	C9	1.408820
O2	C7	1.408164
O3	C15	1.214932
N4	C7	1.502174
N4	C8	1.483969
N4	C15	1.336030
N5	C15	1.427892
N5	C18	1.373799
N5	C19	1.358094
N6	C22	1.370913
N6	C19	1.302737
C7	C10	1.527152
C7	C11	1.525198
C8	C13	1.528247
C8	C9	1.524489
C8	C12	1.520146
C9	H26	1.096894
C9	H27	1.089262
C10	C14	1.524412
C10	H29	1.093391
C10	H28	1.090444
C11	H32	1.089847
C11	H30	1.089699
C11	H31	1.086767
C12	H33	1.091224
C12	H35	1.090314
C12	H34	1.087479
C13	H37	1.090726
C13	H36	1.090704
C13	H38	1.087112
C14	C16	1.532766
C14	H39	1.092355
C14	H40	1.091497
C16	C17	1.502288
C16	H42	1.092691
C16	H41	1.092127
C17	C21	1.393176
C17	C20	1.392040
C18	C22	1.359110
C18	H43	1.077022
C19	H44	1.078208
C20	C23	1.387909
C20	H45	1.083698
C21	C24	1.386049
C21	H46	1.083591
C22	H47	1.077980
C23	C25	1.385011
C23	H48	1.081573
C24	C25	1.386476
C24	H49	1.081549

Solvation input


CPCM Dielectric	-0.03628561Eh
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	-1513.50998273	Eh
Nuclear Repulsion	2464.76552398	Eh
Electronic Energy	-3978.27550671	Eh
One Electron Energy	-6966.45495288	Eh
Two Electron Energy	2988.17944617	Eh
Potential Energy	-3021.68360855	Eh
Kinetic Energy	1508.17362582	Eh
Virial Ratio	2.00353829
Dispersion correction	-0.030009949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.51309	-25.91216	1.60093
y	3.76719	-1.67775	2.08944
z	12.82026	-11.90714	0.91312
μ [Debye]			7.08177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50998273	Eh
Final Single Point Energy	-1513.53999268
CPCM Dielectric	-0.03628561	Eh
Nuclear Repulsion	2464.76552398	Eh
Dispersion correction	-0.030009949	Eh

Report data

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