oxpoconazole_CONF71_water

Title:	oxpoconazole_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211822
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_CONF71_water
Cl	-5.406636	3.347161	1.543585
O	1.956237	1.428938	0.569326
O	3.301881	-2.213472	-1.567373
N	2.619122	-0.611539	-0.112386
N	1.533573	-2.693887	-0.232589
N	-0.192562	-4.053243	-0.367737
C	1.587823	0.078311	0.725849
C	3.712647	0.328551	-0.464633
C	3.361104	1.478645	0.475698
C	0.151658	-0.057328	0.228608
C	1.683551	-0.308866	2.198801
C	5.093607	-0.220902	-0.142114
C	3.620780	0.795598	-1.915780
C	-0.084199	0.280206	-1.236472
C	2.559298	-1.811841	-0.693230
C	-1.534217	0.027084	-1.658902
C	-2.524583	0.843493	-0.877005
C	1.453327	-3.335580	0.979073
C	0.530494	-3.180339	-1.009092
C	-2.650844	2.212507	-1.105169
C	-3.310548	0.269064	0.117236
C	0.380346	-4.164397	0.871935
C	-3.531881	2.988696	-0.368455
C	-4.198853	1.028016	0.866705
C	-4.300302	2.385926	0.615910
H	3.836013	1.355473	1.456602
H	3.656220	2.448104	0.076061
H	-0.440116	0.614819	0.856380
H	-0.224570	-1.055714	0.457408
H	1.257564	-1.289908	2.390458
H	1.114699	0.408722	2.790496
H	2.711301	-0.312379	2.561007
H	5.817743	0.594456	-0.179656
H	5.417282	-0.977655	-0.852804
H	5.128061	-0.647428	0.860823
H	4.386661	1.550598	-2.097953
H	3.785816	-0.016366	-2.619644
H	2.652003	1.246927	-2.132607
H	0.173667	1.324256	-1.427282
H	0.560322	-0.314000	-1.889407
H	-1.764806	-1.035645	-1.544747
H	-1.630811	0.252557	-2.723241
H	2.171972	-3.185235	1.765897
H	0.377593	-2.854061	-2.025953
H	-2.053860	2.688153	-1.874239
H	-3.234613	-0.792916	0.316901
H	-0.001670	-4.841562	1.618689
H	-3.618198	4.049130	-0.562823
H	-4.801307	0.561367	1.634172

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	1.734511
O2	C9	1.408861
O2	C7	1.408695
O3	C15	1.215263
N4	C7	1.497367
N4	C8	1.484468
N4	C15	1.334797
N5	C15	1.429093
N5	C18	1.373439
N5	C19	1.358587
N6	C22	1.370170
N6	C19	1.302347
C7	C11	1.525994
C7	C10	1.525849
C8	C13	1.527220
C8	C9	1.526604
C8	C12	1.520844
C9	H26	1.096760
C9	H27	1.089336
C10	C14	1.521847
C10	H28	1.093652
C10	H29	1.091179
C11	H31	1.090242
C11	H32	1.089714
C11	H30	1.086573
C12	H33	1.091142
C12	H35	1.090410
C12	H34	1.087438
C13	H36	1.090773
C13	H38	1.090523
C13	H37	1.087174
C14	C16	1.531362
C14	H40	1.093075
C14	H39	1.092220
C16	C17	1.502901
C16	H41	1.093433
C16	H42	1.092239
C17	C20	1.393628
C17	C21	1.391483
C18	C22	1.360038
C18	H43	1.076172
C19	H44	1.078815
C20	C23	1.386161
C20	H45	1.083558
C21	C24	1.388091
C21	H46	1.083251
C22	H47	1.078021
C23	C25	1.386642
C23	H48	1.081550
C24	C25	1.384597
C24	H49	1.081535

Solvation input


CPCM Dielectric	-0.03656692Eh
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	-1513.51202947	Eh
Nuclear Repulsion	2433.73505984	Eh
Electronic Energy	-3947.24708932	Eh
One Electron Energy	-6904.35745917	Eh
Two Electron Energy	2957.11036985	Eh
Potential Energy	-3021.67727775	Eh
Kinetic Energy	1508.16524828	Eh
Virial Ratio	2.00354522
Dispersion correction	-0.030302263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.22285	-29.37764	1.84521
y	-4.66802	6.15968	1.49166
z	-4.85881	5.78414	0.92533
μ [Debye]			6.47341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51202947	Eh
Final Single Point Energy	-1513.54233174
CPCM Dielectric	-0.03656692	Eh
Nuclear Repulsion	2433.73505984	Eh
Dispersion correction	-0.030302263	Eh

Report data

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