oxpoconazole_CONF256_water

Title:	oxpoconazole_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435689
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF256_water
Cl	-6.619619	4.406940	1.041421
O	1.794477	0.803312	0.962083
O	0.981566	-3.093924	-0.160552
N	2.256632	-1.235978	0.116577
N	3.198635	-3.252539	-0.620375
N	5.001114	-4.509019	-0.491845
C	1.145175	-0.415608	0.685175
C	3.448656	-0.386075	-0.149431
C	2.780119	0.984564	-0.026984
C	0.030674	-0.204430	-0.348534
C	0.639425	-0.975135	2.002751
C	4.519993	-0.526243	0.928074
C	4.044112	-0.546984	-1.540033
C	-1.083148	0.718542	0.131986
C	2.049141	-2.513423	-0.202705
C	-2.104320	0.973862	-0.977944
C	-3.242359	1.830522	-0.504048
C	3.367682	-3.811454	-1.863027
C	4.199018	-3.722314	0.167903
C	-4.378949	1.257836	0.061241
C	-3.171275	3.219574	-0.572044
C	4.494912	-4.564876	-1.764006
C	-5.420059	2.039243	0.540083
C	-4.201061	4.019620	-0.098803
C	-5.320535	3.418587	0.453992
H	3.475815	1.756375	0.299646
H	2.345480	1.300301	-0.983360
H	-0.400599	-1.168514	-0.616123
H	0.464792	0.201051	-1.267544
H	1.469522	-1.261510	2.648635
H	-0.000200	-1.841215	1.854193
H	0.055109	-0.219541	2.527189
H	5.266844	0.257430	0.796471
H	5.046880	-1.475728	0.868118
H	4.103390	-0.427634	1.930456
H	4.657268	0.329764	-1.755539
H	4.694173	-1.415006	-1.630171
H	3.272255	-0.604115	-2.308019
H	-1.598598	0.275994	0.988335
H	-0.674244	1.673893	0.469951
H	-2.489478	0.017329	-1.340450
H	-1.605797	1.453218	-1.824222
H	2.704186	-3.602486	-2.685091
H	4.259536	-3.492959	1.219647
H	-4.461530	0.179653	0.127107
H	-2.299377	3.692614	-1.007641
H	4.970131	-5.141336	-2.541169
H	-6.296673	1.574655	0.970597
H	-4.128890	5.096665	-0.165679

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	1.734801
O2	C7	1.408559
O2	C9	1.408047
O3	C15	1.215925
N4	C7	1.493870
N4	C8	1.487957
N4	C15	1.332989
N5	C18	1.373007
N5	C19	1.357511
N5	C15	1.429013
N6	C19	1.302893
N6	C22	1.370312
C7	C11	1.518177
C7	C10	1.534687
C8	C9	1.529897
C8	C13	1.521260
C8	C12	1.525918
C9	H26	1.089207
C9	H27	1.096930
C10	H29	1.094282
C10	H28	1.089522
C10	C14	1.524263
C11	H31	1.086869
C11	H32	1.089671
C11	H30	1.090063
C12	H35	1.089978
C12	H33	1.090527
C12	H34	1.087532
C13	H36	1.091371
C13	H38	1.090335
C13	H37	1.088194
C14	H39	1.093102
C14	C16	1.529681
C14	H40	1.092757
C16	H41	1.093029
C16	H42	1.092929
C16	C17	1.501192
C17	C20	1.392608
C17	C21	1.392531
C18	C22	1.359447
C18	H43	1.076886
C19	H44	1.078161
C20	C23	1.387010
C20	H45	1.083345
C21	C24	1.387260
C21	H46	1.083383
C22	H47	1.078017
C23	C25	1.385607
C23	H48	1.081497
C24	C25	1.385657
C24	H49	1.081530

Solvation input


CPCM Dielectric	-0.03875227Eh
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	-1513.51287601	Eh
Nuclear Repulsion	2305.03493557	Eh
Electronic Energy	-3818.54781159	Eh
One Electron Energy	-6646.77448699	Eh
Two Electron Energy	2828.22667541	Eh
Potential Energy	-3021.67802198	Eh
Kinetic Energy	1508.16514597	Eh
Virial Ratio	2.00354585
Dispersion correction	-0.027177875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.35578	-29.31852	1.03725
y	-8.67903	10.41619	1.73716
z	-4.33446	3.39766	-0.93680
μ [Debye]			5.66725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51287601	Eh
Final Single Point Energy	-1513.54005389
CPCM Dielectric	-0.03875227	Eh
Nuclear Repulsion	2305.03493557	Eh
Dispersion correction	-0.027177875	Eh

Report data

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