oxpoconazole_CONF12_water

Title:	oxpoconazole_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211949
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_CONF12_water
Cl	-4.430608	-1.274180	0.411217
O	3.353936	1.605856	0.420289
O	0.084930	-0.599887	1.628056
N	1.799037	-0.013838	0.255674
N	0.314953	-1.750584	-0.304746
N	-0.337118	-3.760353	-0.927346
C	2.215310	1.141120	1.105284
C	2.897999	-0.393336	-0.678107
C	4.016203	0.469746	-0.083718
C	1.174897	2.252297	1.133307
C	2.597968	0.717302	2.523636
C	3.286952	-1.863439	-0.611273
C	2.657209	0.038679	-2.121098
C	0.775474	2.815100	-0.227757
C	0.725038	-0.734088	0.605660
C	-0.654576	3.369900	-0.232242
C	-1.664980	2.268410	-0.076631
C	-0.113068	-1.632352	-1.603867
C	0.138713	-3.049487	0.053858
C	-1.932110	1.412149	-1.143223
C	-2.296482	2.016521	1.137371
C	-0.509341	-2.881107	-1.965030
C	-2.782721	0.327192	-1.005817
C	-3.150287	0.934146	1.297148
C	-3.378652	0.092574	0.222549
H	4.558920	-0.066683	0.704334
H	4.738310	0.782043	-0.837284
H	1.568877	3.053529	1.764348
H	0.302194	1.869225	1.661278
H	3.133922	1.538745	3.000721
H	3.245597	-0.160041	2.536416
H	1.726316	0.494854	3.131989
H	4.283700	-1.977460	-1.040716
H	2.622508	-2.507265	-1.185002
H	3.328999	-2.226537	0.416400
H	2.410500	1.097548	-2.197672
H	3.570103	-0.129331	-2.694146
H	1.872604	-0.534737	-2.606216
H	1.466905	3.603512	-0.529324
H	0.838034	2.042310	-0.997582
H	-0.824542	3.897374	-1.173565
H	-0.772498	4.107014	0.565859
H	-0.148509	-0.692905	-2.124348
H	0.402968	-3.414959	1.033746
H	-1.464403	1.589310	-2.105096
H	-2.118449	2.669311	1.983570
H	-0.921093	-3.188850	-2.912632
H	-2.968976	-0.329899	-1.844374
H	-3.624042	0.752011	2.252288

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	1.735000
O2	C9	1.408320
O2	C7	1.407717
O3	C15	1.213689
N4	C7	1.493000
N4	C8	1.491202
N4	C15	1.339673
N5	C15	1.424876
N5	C18	1.372915
N5	C19	1.358973
N6	C22	1.370957
N6	C19	1.301732
C7	C11	1.528977
C7	C10	1.522484
C8	C9	1.532511
C8	C13	1.525398
C8	C12	1.522154
C9	H26	1.096961
C9	H27	1.089417
C10	C14	1.526034
C10	H28	1.093346
C10	H29	1.089545
C11	H30	1.090699
C11	H31	1.090558
C11	H32	1.085981
C12	H33	1.091297
C12	H35	1.090743
C12	H34	1.088652
C13	H37	1.090865
C13	H36	1.089923
C13	H38	1.086163
C14	C16	1.533906
C14	H40	1.092588
C14	H39	1.091152
C16	C17	1.502801
C16	H42	1.092798
C16	H41	1.092340
C17	C20	1.393614
C17	C21	1.391418
C18	C22	1.358992
C18	H43	1.074578
C19	H44	1.078694
C20	C23	1.385479
C20	H45	1.084129
C21	C24	1.387821
C21	H46	1.083459
C22	H47	1.078051
C23	C25	1.385302
C23	H48	1.081498
C24	C25	1.383892
C24	H49	1.081623

Solvation input


CPCM Dielectric	-0.03742525Eh
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	-1513.50891745	Eh
Nuclear Repulsion	2579.97321003	Eh
Electronic Energy	-4093.48212747	Eh
One Electron Energy	-7197.76833766	Eh
Two Electron Energy	3104.28621018	Eh
Potential Energy	-3021.68345073	Eh
Kinetic Energy	1508.17453329	Eh
Virial Ratio	2.00353698
Dispersion correction	-0.034329580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.64816	-28.85202	2.79613
y	13.57974	-11.55591	2.02383
z	-4.13584	3.22216	-0.91368
μ [Debye]			9.07570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50891745	Eh
Final Single Point Energy	-1513.54324703
CPCM Dielectric	-0.03742525	Eh
Nuclear Repulsion	2579.97321003	Eh
Dispersion correction	-0.034329580	Eh

Report data

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