oxpoconazole_CONF292_octanol

Title:	oxpoconazole_CONF292_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212083
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_CONF292_octanol
Cl	-6.181133	0.915638	1.120845
O	2.728573	1.511998	0.486089
O	0.160621	-1.726460	0.555528
N	2.095043	-0.621594	0.119437
N	1.793349	-2.849622	-0.550379
N	2.267095	-4.273452	-2.159725
C	1.594103	0.692620	0.623056
C	3.564066	-0.567367	-0.103097
C	3.860468	0.706555	0.690021
C	0.492709	1.247875	-0.279120
C	1.176546	0.623250	2.090712
C	4.342136	-1.733194	0.489238
C	3.924655	-0.349852	-1.569381
C	0.200082	2.729170	-0.064887
C	1.281722	-1.681333	0.094959
C	-0.991067	3.211569	-0.900695
C	-2.301905	2.648600	-0.428189
C	1.937397	-4.076631	0.048384
C	1.981900	-3.033992	-1.884560
C	-2.905360	1.565692	-1.060843
C	-2.930233	3.183859	0.694948
C	2.254936	-4.932234	-0.960301
C	-4.095367	1.025195	-0.592824
C	-4.119223	2.660791	1.177584
C	-4.692703	1.579214	0.526646
H	4.018197	0.482918	1.753198
H	4.742095	1.230485	0.321218
H	-0.414008	0.663957	-0.114926
H	0.784394	1.091870	-1.322402
H	0.237842	0.093232	2.224680
H	1.047181	1.633221	2.479895
H	1.930322	0.128549	2.704676
H	5.390249	-1.440058	0.576432
H	4.318283	-2.627237	-0.130839
H	3.991781	-1.990954	1.489561
H	3.377440	0.488524	-2.001319
H	4.990505	-0.132935	-1.654392
H	3.735146	-1.231418	-2.177733
H	-0.003497	2.939104	0.988826
H	1.074278	3.323417	-0.336661
H	-0.829845	2.954345	-1.950899
H	-1.028538	4.302406	-0.852593
H	1.831982	-4.215404	1.111240
H	1.856853	-2.236454	-2.599588
H	-2.445402	1.129792	-1.939750
H	-2.488737	4.031769	1.205727
H	2.474716	-5.985795	-0.886674
H	-4.546205	0.182549	-1.099646
H	-4.591984	3.095119	2.048341

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	1.734598
O2	C7	1.406116
O2	C9	1.404106
O3	C15	1.212859
N4	C7	1.493898
N4	C8	1.486772
N4	C15	1.336090
N5	C15	1.429378
N5	C18	1.372887
N5	C19	1.359994
N6	C22	1.368488
N6	C19	1.301274
C7	C10	1.528168
C7	C11	1.527475
C8	C9	1.529630
C8	C13	1.525558
C8	C12	1.521646
C9	H26	1.097833
C9	H27	1.089855
C10	C14	1.525045
C10	H29	1.094466
C10	H28	1.090897
C11	H32	1.090807
C11	H31	1.090064
C11	H30	1.086293
C12	H33	1.091821
C12	H35	1.090796
C12	H34	1.088291
C13	H37	1.091016
C13	H36	1.090362
C13	H38	1.087734
C14	C16	1.533010
C14	H39	1.093539
C14	H40	1.091425
C16	C17	1.502828
C16	H41	1.093200
C16	H42	1.092540
C17	C21	1.393820
C17	C20	1.391797
C18	C22	1.360269
C18	H43	1.077048
C19	H44	1.078410
C20	C23	1.388271
C20	H45	1.083535
C21	C24	1.385725
C21	H46	1.083866
C22	H47	1.078756
C23	C25	1.384543
C23	H48	1.081747
C24	C25	1.386509
C24	H49	1.081832

Solvation input


CPCM Dielectric	-0.03231381Eh
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	-1513.52204807	Eh
Nuclear Repulsion	2384.22200622	Eh
Electronic Energy	-3897.74405429	Eh
One Electron Energy	-6805.76254320	Eh
Two Electron Energy	2908.01848891	Eh
Potential Energy	-3021.67730999	Eh
Kinetic Energy	1508.15526192	Eh
Virial Ratio	2.00355851
Dispersion correction	-0.028218405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.12584	-33.51262	2.61322
y	6.46474	-4.71337	1.75136
z	-1.83470	2.49657	0.66187
μ [Debye]			8.17111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52204807	Eh
Final Single Point Energy	-1513.55026648
CPCM Dielectric	-0.03231381	Eh
Nuclear Repulsion	2384.22200622	Eh
Dispersion correction	-0.028218405	Eh

Report data

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