oxpoconazole_CONF88_water

Title:	oxpoconazole_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211805
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_CONF88_water
Cl	-4.569795	1.698827	-2.930456
O	2.465582	1.418125	0.421668
O	2.590656	-2.762738	-1.016039
N	2.074603	-0.703401	-0.211819
N	1.454073	-2.644507	0.946836
N	-0.169830	-3.508287	2.157038
C	1.849242	0.253790	0.918407
C	2.535852	0.022880	-1.419479
C	2.243196	1.452551	-0.969037
C	0.352342	0.497656	1.152080
C	2.583329	-0.125249	2.191780
C	4.035054	-0.149418	-1.654596
C	1.728841	-0.329353	-2.659521
C	0.038174	1.778125	1.915380
C	2.099866	-2.037129	-0.174279
C	-1.458647	1.901434	2.218462
C	-2.290625	1.868165	0.968157
C	2.055870	-3.463139	1.870845
C	0.113457	-2.726744	1.155157
C	-2.314431	2.961507	0.105157
C	-2.994680	0.725443	0.600538
C	1.037847	-3.963970	2.619353
C	-3.013492	2.920540	-1.091014
C	-3.699474	0.662640	-0.593131
C	-3.699138	1.764531	-1.431674
H	2.919219	2.178295	-1.419273
H	1.215069	1.753158	-1.208954
H	-0.058523	-0.345017	1.710079
H	-0.169398	0.509911	0.191862
H	2.076872	-0.911496	2.745626
H	2.633396	0.743090	2.848195
H	3.604414	-0.443486	1.981445
H	4.611931	0.131144	-0.772604
H	4.347278	0.496116	-2.476472
H	4.293098	-1.171194	-1.921783
H	1.928541	0.407849	-3.438611
H	1.988923	-1.306432	-3.060502
H	0.657460	-0.312602	-2.455795
H	0.581721	1.805783	2.862573
H	0.360595	2.651490	1.344438
H	-1.630840	2.835587	2.757641
H	-1.763560	1.092277	2.886347
H	3.124714	-3.583983	1.925202
H	-0.601064	-2.233046	0.515612
H	-1.776980	3.865559	0.366048
H	-2.990912	-0.139764	1.252648
H	1.107943	-4.626434	3.466777
H	-3.021307	3.779608	-1.748035
H	-4.235901	-0.236965	-0.862585

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	1.734563
O2	C9	1.408794
O2	C7	1.407942
O3	C15	1.214884
N4	C7	1.498137
N4	C8	1.482794
N4	C15	1.334495
N5	C15	1.429285
N5	C18	1.373357
N5	C19	1.359195
N6	C22	1.371082
N6	C19	1.301855
C7	C10	1.534530
C7	C11	1.517904
C8	C12	1.527276
C8	C9	1.527254
C8	C13	1.520868
C9	H27	1.097711
C9	H26	1.089231
C10	C14	1.523460
C10	H29	1.092878
C10	H28	1.090995
C11	H32	1.090014
C11	H31	1.089679
C11	H30	1.086935
C12	H34	1.090724
C12	H33	1.090602
C12	H35	1.087199
C13	H36	1.091022
C13	H38	1.090707
C13	H37	1.087709
C14	C16	1.532167
C14	H39	1.092421
C14	H40	1.092106
C16	C17	1.502184
C16	H42	1.092601
C16	H41	1.092248
C17	C20	1.393102
C17	C21	1.391636
C18	C22	1.359215
C18	H43	1.077026
C19	H44	1.078562
C20	C23	1.386070
C20	H45	1.083618
C21	C24	1.387633
C21	H46	1.083441
C22	H47	1.077914
C23	C25	1.386548
C23	H48	1.081543
C24	C25	1.384673
C24	H49	1.081503

Solvation input


CPCM Dielectric	-0.03545993Eh
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	-1513.50970045	Eh
Nuclear Repulsion	2450.12733542	Eh
Electronic Energy	-3963.63703587	Eh
One Electron Energy	-6936.90698114	Eh
Two Electron Energy	2973.26994527	Eh
Potential Energy	-3021.68749187	Eh
Kinetic Energy	1508.17779142	Eh
Virial Ratio	2.00353533
Dispersion correction	-0.029818897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.25825	-23.10443	1.15382
y	4.29625	-2.01353	2.28272
z	10.76846	-10.21133	0.55713
μ [Debye]			6.65373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50970045	Eh
Final Single Point Energy	-1513.53951934
CPCM Dielectric	-0.03545993	Eh
Nuclear Repulsion	2450.12733542	Eh
Dispersion correction	-0.029818897	Eh

Report data

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