oxpoconazole_CONF151_water

Title:	oxpoconazole_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211935
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_CONF151_water
Cl	-4.787550	0.816727	-2.661270
O	2.517093	1.627961	0.209789
O	1.850961	-2.467090	-1.334446
N	2.346658	-0.587334	-0.166122
N	0.944957	-2.252457	0.731212
N	-0.859028	-3.025128	1.728038
C	2.045056	0.470384	0.856600
C	3.235623	-0.041028	-1.222671
C	3.647634	1.263494	-0.547564
C	0.548369	0.652768	1.106015
C	2.822694	0.247864	2.148563
C	4.455235	-0.907947	-1.491297
C	2.465346	0.264436	-2.505930
C	0.170069	2.006520	1.699060
C	1.753181	-1.769214	-0.344452
C	-1.309630	2.044975	2.098303
C	-2.223820	1.750634	0.942772
C	1.352361	-2.715908	1.958136
C	-0.391201	-2.477332	0.642843
C	-2.445057	2.706789	-0.046162
C	-2.820720	0.502108	0.793221
C	0.222658	-3.184907	2.553526
C	-3.231772	2.431135	-1.153786
C	-3.610436	0.204528	-0.308432
C	-3.806944	1.175594	-1.275893
H	4.534263	1.128036	0.083981
H	3.861734	2.053337	-1.266727
H	0.203888	-0.122588	1.792212
H	0.012018	0.511790	0.164116
H	3.876251	0.037178	1.965271
H	2.413337	-0.573900	2.730623
H	2.763556	1.142212	2.768961
H	5.176471	-0.330909	-2.072793
H	4.217482	-1.801946	-2.062229
H	4.944998	-1.205837	-0.563478
H	1.617431	0.922972	-2.312816
H	3.126842	0.772066	-3.209069
H	2.097200	-0.634865	-2.992490
H	0.764637	2.222288	2.589939
H	0.369973	2.807455	0.985029
H	-1.534475	3.032533	2.507041
H	-1.486461	1.324854	2.900793
H	2.383426	-2.717190	2.266444
H	-0.962161	-2.205990	-0.231113
H	-1.996185	3.688847	0.043678
H	-2.666479	-0.261537	1.545663
H	0.135169	-3.638500	3.527415
H	-3.392840	3.187782	-1.909552
H	-4.063300	-0.772756	-0.406013

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	1.734832
O2	C9	1.408738
O2	C7	1.407540
O3	C15	1.215187
N4	C7	1.501896
N4	C8	1.484926
N4	C15	1.334487
N5	C15	1.429616
N5	C18	1.373356
N5	C19	1.357828
N6	C22	1.370038
N6	C19	1.302532
C7	C10	1.528249
C7	C11	1.524272
C8	C13	1.527543
C8	C9	1.525549
C8	C12	1.520251
C9	H26	1.096954
C9	H27	1.089443
C10	C14	1.525601
C10	H29	1.093033
C10	H28	1.091197
C11	H32	1.090068
C11	H30	1.089939
C11	H31	1.087043
C12	H33	1.091463
C12	H35	1.090621
C12	H34	1.087071
C13	H36	1.090836
C13	H37	1.090720
C13	H38	1.086745
C14	C16	1.533096
C14	H39	1.092581
C14	H40	1.091466
C16	C17	1.502542
C16	H42	1.092627
C16	H41	1.092196
C17	C20	1.393258
C17	C21	1.391931
C18	C22	1.360396
C18	H43	1.076174
C19	H44	1.078620
C20	C23	1.386267
C20	H45	1.083511
C21	C24	1.387748
C21	H46	1.083103
C22	H47	1.077896
C23	C25	1.386404
C23	H48	1.081499
C24	C25	1.384762
C24	H49	1.081523

Solvation input


CPCM Dielectric	-0.03608604Eh
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	-1513.50986723	Eh
Nuclear Repulsion	2469.67267712	Eh
Electronic Energy	-3983.18254434	Eh
One Electron Energy	-6976.58290330	Eh
Two Electron Energy	2993.40035896	Eh
Potential Energy	-3021.67753382	Eh
Kinetic Energy	1508.16766659	Eh
Virial Ratio	2.00354218
Dispersion correction	-0.030229814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.53798	-28.71333	2.82465
y	7.03773	-4.90476	2.13297
z	11.89000	-10.63766	1.25234
μ [Debye]			9.54329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50986723	Eh
Final Single Point Energy	-1513.54009704
CPCM Dielectric	-0.03608604	Eh
Nuclear Repulsion	2469.67267712	Eh
Dispersion correction	-0.030229814	Eh

Report data

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