oxpoconazole_CONF82_water

Title:	oxpoconazole_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211811
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_CONF82_water
Cl	-5.212395	-0.681154	-0.709752
O	3.357233	1.154137	1.217611
O	1.952965	-1.932603	-1.708573
N	2.338916	-0.288033	-0.198723
N	0.535458	-1.788416	0.057664
N	-0.722527	-3.216418	1.164300
C	2.201166	0.346372	1.147952
C	3.541700	0.214050	-0.905276
C	3.816578	1.463706	-0.078401
C	0.933297	1.193383	1.295799
C	2.305584	-0.646237	2.298145
C	4.697784	-0.775855	-0.784565
C	3.287195	0.606161	-2.353646
C	0.711599	2.290867	0.264405
C	1.675137	-1.337214	-0.687185
C	-0.619453	3.026066	0.464267
C	-1.810369	2.156029	0.184518
C	-0.759234	-1.348859	-0.079589
C	0.492517	-2.928808	0.793530
C	-2.517734	1.539973	1.212292
C	-2.198328	1.895261	-1.128966
C	-1.513616	-2.239838	0.618404
C	-3.569564	0.674591	0.947881
C	-3.247967	1.035657	-1.415090
C	-3.920146	0.424159	-0.367838
H	4.881197	1.693953	-0.026648
H	3.302880	2.335021	-0.497675
H	0.979999	1.644977	2.291580
H	0.072299	0.523663	1.323508
H	1.373760	-1.175662	2.479580
H	2.539296	-0.098174	3.211102
H	3.099274	-1.374438	2.129123
H	5.588635	-0.354054	-1.251396
H	4.480655	-1.718987	-1.281921
H	4.937490	-0.984925	0.258865
H	4.108347	1.240663	-2.691673
H	3.238232	-0.248597	-3.022012
H	2.366047	1.181992	-2.453848
H	1.508201	3.033469	0.330009
H	0.742523	1.882031	-0.750629
H	-0.637128	3.893167	-0.199341
H	-0.670444	3.412174	1.485171
H	-1.015339	-0.476522	-0.657158
H	1.381043	-3.493233	1.030110
H	-2.243128	1.728241	2.243038
H	-1.670460	2.366309	-1.949627
H	-2.582890	-2.231513	0.755366
H	-4.099198	0.197056	1.760888
H	-3.530540	0.842611	-2.441042

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	C7	1.412030
O2	C9	1.409425
O3	C15	1.214459
N4	C7	1.494984
N4	C8	1.482563
N4	C15	1.334158
N5	C15	1.434312
N5	C18	1.374146
N5	C19	1.357879
N6	C22	1.370231
N6	C19	1.302506
C7	C10	1.531920
C7	C11	1.522866
C8	C12	1.526766
C8	C9	1.523457
C8	C13	1.521939
C9	H27	1.094927
C9	H26	1.090461
C10	C14	1.522299
C10	H28	1.094394
C10	H29	1.091151
C11	H32	1.090316
C11	H31	1.090177
C11	H30	1.086971
C12	H35	1.090832
C12	H33	1.090625
C12	H34	1.088120
C13	H36	1.091396
C13	H38	1.090933
C13	H37	1.086150
C14	C16	1.533676
C14	H40	1.094713
C14	H39	1.091025
C16	C17	1.501168
C16	H42	1.092668
C16	H41	1.092040
C17	C21	1.394185
C17	C20	1.391478
C18	C22	1.360195
C18	H43	1.077101
C19	H44	1.078899
C20	C23	1.387496
C20	H45	1.083185
C21	C24	1.386553
C21	H46	1.083520
C22	H47	1.078042
C23	C25	1.384464
C23	H48	1.081449
C24	C25	1.386539
C24	H49	1.081523

Solvation input


CPCM Dielectric	-0.03746844Eh
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	-1513.50901030	Eh
Nuclear Repulsion	2524.16743066	Eh
Electronic Energy	-4037.67644095	Eh
One Electron Energy	-7085.09602946	Eh
Two Electron Energy	3047.41958850	Eh
Potential Energy	-3021.68013329	Eh
Kinetic Energy	1508.17112300	Eh
Virial Ratio	2.00353931
Dispersion correction	-0.033361697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.45043	-31.46540	1.98503
y	14.17000	-10.95410	3.21591
z	2.86628	-2.60610	0.26019
μ [Debye]			9.62872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5090103	Eh
Final Single Point Energy	-1513.54237199
CPCM Dielectric	-0.03746844	Eh
Nuclear Repulsion	2524.16743066	Eh
Dispersion correction	-0.033361697	Eh

Report data

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