oxpoconazole_CONF72_water

Title:	oxpoconazole_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211821
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_CONF72_water
Cl	-5.429378	3.340639	1.521603
O	1.975093	1.432087	0.572845
O	3.296156	-2.216345	-1.569336
N	2.627924	-0.611162	-0.111563
N	1.535354	-2.690505	-0.222396
N	-0.195755	-4.045035	-0.344741
C	1.603503	0.082576	0.733204
C	3.720296	0.326653	-0.474048
C	3.379414	1.477536	0.469159
C	0.164398	-0.050695	0.244204
C	1.708314	-0.303990	2.205576
C	5.102923	-0.225271	-0.164007
C	3.616034	0.793877	-1.924142
C	-0.076401	0.283132	-1.220883
C	2.559926	-1.811264	-0.691614
C	-1.524896	0.019948	-1.641124
C	-2.519955	0.836883	-0.866067
C	1.459527	-3.328712	0.991387
C	0.525857	-3.175006	-0.991665
C	-2.647913	2.204907	-1.099704
C	-3.311499	0.263970	0.124434
C	0.383994	-4.155221	0.891770
C	-3.536845	2.981201	-0.372837
C	-4.208040	1.023066	0.863963
C	-4.311685	2.379568	0.607152
H	3.862183	1.353083	1.446393
H	3.674302	2.446008	0.066318
H	-0.422630	0.624692	0.873135
H	-0.213074	-1.047546	0.477816
H	1.148021	0.417692	2.800652
H	2.738929	-0.312641	2.559901
H	1.278357	-1.282386	2.402011
H	5.827925	0.589046	-0.208310
H	5.419569	-0.982507	-0.877126
H	5.145592	-0.650900	0.839126
H	4.384382	1.544647	-2.113687
H	3.768695	-0.018247	-2.630232
H	2.647898	1.251753	-2.130399
H	0.174596	1.328668	-1.413441
H	0.571277	-0.307313	-1.874225
H	-1.750385	-1.043029	-1.519520
H	-1.622054	0.237337	-2.707111
H	2.183324	-3.178931	1.773505
H	0.368739	-2.850167	-2.008277
H	-2.046724	2.679497	-1.866168
H	-3.234603	-0.797088	0.328357
H	0.004817	-4.829286	1.642686
H	-3.624384	4.040540	-0.572230
H	-4.815162	0.557067	1.628063

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	1.734680
O2	C7	1.408891
O2	C9	1.408877
O3	C15	1.215122
N4	C7	1.498113
N4	C8	1.484644
N4	C15	1.334664
N5	C15	1.429328
N5	C18	1.373436
N5	C19	1.358529
N6	C22	1.370113
N6	C19	1.302377
C7	C11	1.525876
C7	C10	1.525747
C8	C13	1.527070
C8	C9	1.526555
C8	C12	1.520659
C9	H26	1.097060
C9	H27	1.089577
C10	C14	1.521810
C10	H28	1.093757
C10	H29	1.091225
C11	H30	1.090353
C11	H31	1.089857
C11	H32	1.086604
C12	H33	1.091193
C12	H35	1.090530
C12	H34	1.087295
C13	H36	1.090844
C13	H38	1.090633
C13	H37	1.086929
C14	C16	1.531015
C14	H40	1.093146
C14	H39	1.092348
C16	C17	1.502744
C16	H41	1.093413
C16	H42	1.092257
C17	C20	1.393718
C17	C21	1.391353
C18	C22	1.360078
C18	H43	1.076116
C19	H44	1.078752
C20	C23	1.386062
C20	H45	1.083573
C21	C24	1.388134
C21	H46	1.083209
C22	H47	1.077967
C23	C25	1.386621
C23	H48	1.081490
C24	C25	1.384483
C24	H49	1.081481

Solvation input


CPCM Dielectric	-0.03654851Eh
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	-1513.51202540	Eh
Nuclear Repulsion	2433.47065736	Eh
Electronic Energy	-3946.98268276	Eh
One Electron Energy	-6903.82598683	Eh
Two Electron Energy	2956.84330407	Eh
Potential Energy	-3021.67717741	Eh
Kinetic Energy	1508.16515202	Eh
Virial Ratio	2.00354528
Dispersion correction	-0.030309921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.39004	-29.52489	1.86515
y	-4.64759	6.13954	1.49195
z	-4.81106	5.72939	0.91833
μ [Debye]			6.50423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5120254	Eh
Final Single Point Energy	-1513.54233532
CPCM Dielectric	-0.03654851	Eh
Nuclear Repulsion	2433.47065736	Eh
Dispersion correction	-0.030309921	Eh

Report data

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