oxpoconazole_CONF142_water

Title:	oxpoconazole_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211940
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_CONF142_water
Cl	-6.002781	1.556278	-2.051939
O	2.878870	1.632270	-0.277281
O	1.881236	-1.284783	2.471688
N	2.368249	-0.449137	0.419737
N	1.635162	-2.661954	0.682712
N	1.673769	-4.840022	0.368841
C	2.594463	0.938428	0.914834
C	2.777200	-0.575938	-1.004122
C	3.550257	0.738666	-1.133424
C	1.350340	1.565280	1.539390
C	3.786115	1.015165	1.864343
C	3.707701	-1.745558	-1.291200
C	1.591599	-0.577738	-1.963206
C	0.077538	1.450398	0.714597
C	1.979735	-1.402000	1.265784
C	-1.107479	2.128133	1.404347
C	-2.356257	2.010614	0.579509
C	0.458433	-2.981016	0.049717
C	2.315772	-3.821276	0.866331
C	-2.706577	3.000483	-0.334471
C	-3.161823	0.877229	0.662357
C	0.508110	-4.327347	-0.136247
C	-3.824776	2.871760	-1.145460
C	-4.283557	0.728326	-0.139501
C	-4.604198	1.731184	-1.040751
H	4.599736	0.608940	-0.840777
H	3.528215	1.131769	-2.149181
H	1.584403	2.621110	1.705610
H	1.191680	1.136885	2.529425
H	4.688084	0.591336	1.421505
H	3.593809	0.491911	2.796849
H	3.985807	2.060199	2.102997
H	4.467187	-1.863139	-0.517635
H	4.225198	-1.550364	-2.231966
H	3.181204	-2.689764	-1.414612
H	0.933485	0.275189	-1.803081
H	1.962434	-0.524312	-2.987513
H	1.000873	-1.487804	-1.885894
H	0.220934	1.900473	-0.270376
H	-0.176205	0.400096	0.543573
H	-0.874663	3.181309	1.579331
H	-1.265025	1.672270	2.385185
H	-0.301879	-2.251355	-0.171906
H	3.277759	-3.850201	1.353542
H	-2.098753	3.893187	-0.418902
H	-2.914481	0.091988	1.366769
H	-0.236574	-4.952385	-0.601802
H	-4.081466	3.653310	-1.847575
H	-4.897531	-0.158356	-0.058516

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	1.734684
O2	C7	1.408347
O2	C9	1.407931
O3	C15	1.215585
N4	C7	1.490513
N4	C8	1.486840
N4	C15	1.332174
N5	C15	1.430450
N5	C18	1.373745
N5	C19	1.356825
N6	C22	1.369931
N6	C19	1.302884
C7	C10	1.526714
C7	C11	1.525611
C8	C9	1.530529
C8	C13	1.524957
C8	C12	1.521925
C9	H26	1.097213
C9	H27	1.089393
C10	C14	1.521021
C10	H28	1.094162
C10	H29	1.090351
C11	H30	1.090543
C11	H32	1.090380
C11	H31	1.086436
C12	H34	1.091304
C12	H33	1.090434
C12	H35	1.088097
C13	H37	1.090678
C13	H36	1.089146
C13	H38	1.087729
C14	C16	1.529492
C14	H40	1.093969
C14	H39	1.092384
C16	C17	1.501204
C16	H42	1.093012
C16	H41	1.092704
C17	C21	1.392969
C17	C20	1.392093
C18	C22	1.360021
C18	H43	1.076846
C19	H44	1.078717
C20	C23	1.387315
C20	H45	1.083282
C21	C24	1.386880
C21	H46	1.083503
C22	H47	1.077946
C23	C25	1.385416
C23	H48	1.081515
C24	C25	1.385924
C24	H49	1.081539

Solvation input


CPCM Dielectric	-0.03734382Eh
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	-1513.51263115	Eh
Nuclear Repulsion	2397.83781950	Eh
Electronic Energy	-3911.35045065	Eh
One Electron Energy	-6832.35975260	Eh
Two Electron Energy	2921.00930195	Eh
Potential Energy	-3021.68248498	Eh
Kinetic Energy	1508.16985383	Eh
Virial Ratio	2.00354256
Dispersion correction	-0.028854288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.14005	-30.46643	1.67362
y	2.14116	-0.30787	1.83330
z	3.12945	-4.22877	-1.09932
μ [Debye]			6.90064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51263115	Eh
Final Single Point Energy	-1513.54148543
CPCM Dielectric	-0.03734382	Eh
Nuclear Repulsion	2397.8378195	Eh
Dispersion correction	-0.028854288	Eh

Report data

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