oxpoconazole_CONF232_octanol

Title:	oxpoconazole_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212120
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_CONF232_octanol
Cl	-4.394200	2.379917	-2.924450
O	2.059297	1.475276	0.519184
O	1.705482	-2.418667	-1.554906
N	2.133473	-0.672647	-0.169671
N	1.294398	-2.714613	0.652428
N	0.040874	-4.160783	1.739358
C	1.754587	0.188462	1.000697
C	2.767150	0.150299	-1.228461
C	3.128938	1.366991	-0.385902
C	0.251276	0.147273	1.271081
C	2.590332	-0.093803	2.245043
C	4.017011	-0.490036	-1.810404
C	1.775149	0.545731	-2.321244
C	-0.243340	1.228490	2.225652
C	1.720781	-1.915126	-0.452016
C	-1.769420	1.208549	2.369446
C	-2.473026	1.500085	1.073425
C	2.057275	-3.181622	1.696551
C	0.099181	-3.362817	0.714771
C	-3.088505	0.492093	0.337560
C	-2.474977	2.790152	0.546389
C	1.261511	-4.068016	2.352691
C	-3.683403	0.750907	-0.889675
C	-3.062611	3.070222	-0.676925
C	-3.661660	2.042059	-1.388614
H	4.088580	1.227436	0.129469
H	3.189760	2.282627	-0.974177
H	-0.019488	-0.823255	1.689230
H	-0.265883	0.237216	0.311780
H	2.543536	0.766835	2.912767
H	3.638767	-0.267450	2.001411
H	2.224488	-0.952694	2.802472
H	4.681578	-0.851235	-1.024259
H	4.563986	0.258074	-2.387413
H	3.791731	-1.316872	-2.480289
H	0.912896	1.072806	-1.909923
H	2.262808	1.215454	-3.031652
H	1.414295	-0.316365	-2.877496
H	0.194129	1.086480	3.216803
H	0.068659	2.217384	1.883350
H	-2.056749	1.949373	3.119506
H	-2.089277	0.237011	2.754876
H	3.079133	-2.881474	1.850933
H	-0.686539	-3.185177	-0.003351
H	-3.104822	-0.521348	0.720878
H	-2.008268	3.598678	1.097021
H	1.506717	-4.647376	3.228962
H	-4.152876	-0.049252	-1.446194
H	-3.052311	4.078903	-1.067831

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	1.734807
O2	C7	1.407336
O2	C9	1.405361
O3	C15	1.212499
N4	C7	1.501607
N4	C8	1.483180
N4	C15	1.339324
N5	C15	1.428558
N5	C18	1.374871
N5	C19	1.361102
N6	C22	1.369211
N6	C19	1.299972
C7	C10	1.527988
C7	C11	1.525300
C8	C13	1.527942
C8	C9	1.523527
C8	C12	1.520144
C9	H26	1.098178
C9	H27	1.090026
C10	C14	1.524756
C10	H29	1.093527
C10	H28	1.090911
C11	H30	1.090295
C11	H31	1.090287
C11	H32	1.087319
C12	H34	1.091691
C12	H33	1.090934
C12	H35	1.087729
C13	H37	1.091339
C13	H36	1.091088
C13	H38	1.087585
C14	C16	1.532969
C14	H39	1.092669
C14	H40	1.091982
C16	C17	1.503238
C16	H42	1.093047
C16	H41	1.092688
C17	C21	1.393572
C17	C20	1.391531
C18	C22	1.359946
C18	H43	1.076158
C19	H44	1.079171
C20	C23	1.388162
C20	H45	1.083634
C21	C24	1.385731
C21	H46	1.083848
C22	H47	1.078719
C23	C25	1.384372
C23	H48	1.081838
C24	C25	1.386535
C24	H49	1.081828

Solvation input


CPCM Dielectric	-0.03058189Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.52091548	Eh
Nuclear Repulsion	2443.34142581	Eh
Electronic Energy	-3956.86234129	Eh
One Electron Energy	-6923.68404984	Eh
Two Electron Energy	2966.82170855	Eh
Potential Energy	-3021.67718644	Eh
Kinetic Energy	1508.15627096	Eh
Virial Ratio	2.00355709
Dispersion correction	-0.029112035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.26490	-24.17213	2.09277
y	1.09978	0.84999	1.94977
z	13.68858	-12.40518	1.28340
μ [Debye]			7.96861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52091548	Eh
Final Single Point Energy	-1513.55002752
CPCM Dielectric	-0.03058189	Eh
Nuclear Repulsion	2443.34142581	Eh
Dispersion correction	-0.029112035	Eh

Report data

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