oxpoconazole_CONF181_octanol

Title:	oxpoconazole_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435801
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF181_octanol
Cl	-4.823149	1.437863	-2.496718
O	1.926951	1.572156	-0.301003
O	1.966177	-1.597922	2.359369
N	1.906326	-0.601386	0.320049
N	1.786849	-2.932770	0.532559
N	0.825556	-4.723182	-0.311233
C	1.825937	0.787389	0.864086
C	2.140025	-0.568224	-1.146715
C	2.684866	0.854860	-1.240267
C	0.449715	1.037224	1.477348
C	2.980574	1.123262	1.803334
C	3.180283	-1.552925	-1.658058
C	0.841414	-0.678301	-1.941434
C	0.180155	2.492820	1.841161
C	1.900992	-1.648563	1.148997
C	-1.289165	2.737664	2.205163
C	-2.219097	2.436859	1.062984
C	2.696696	-3.953286	0.653540
C	0.669971	-3.461062	-0.036286
C	-2.991236	1.279184	1.042426
C	-2.282954	3.285889	-0.040163
C	2.090622	-5.040323	0.104372
C	-3.796010	0.963793	-0.043432
C	-3.080476	2.990347	-1.134417
C	-3.829728	1.823757	-1.127837
H	3.757300	0.880775	-1.007091
H	2.541703	1.296012	-2.226343
H	0.330685	0.414880	2.366293
H	-0.294736	0.696193	0.753233
H	3.002128	2.200596	1.970107
H	3.943554	0.835837	1.377987
H	2.882711	0.639193	2.770915
H	2.791520	-2.560501	-1.791408
H	4.056157	-1.597115	-1.009886
H	3.518698	-1.215787	-2.639803
H	1.037740	-0.481926	-2.996470
H	0.405451	-1.673547	-1.880750
H	0.092685	0.039348	-1.605053
H	0.797979	2.792755	2.690950
H	0.450074	3.150340	1.011334
H	-1.401095	3.781614	2.508175
H	-1.560373	2.132016	3.073486
H	3.674857	-3.807892	1.080644
H	-0.228844	-2.883794	-0.185845
H	-2.964980	0.600436	1.886728
H	-1.698281	4.198520	-0.053517
H	2.496528	-6.032614	-0.015102
H	-4.383919	0.055619	-0.039930
H	-3.114759	3.662371	-1.981574

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	1.734830
O2	C7	1.408366
O2	C9	1.403982
O3	C15	1.213183
N4	C7	1.493698
N4	C8	1.485635
N4	C15	1.335576
N5	C15	1.429060
N5	C18	1.372556
N5	C19	1.360181
N6	C22	1.368831
N6	C19	1.301057
C7	C11	1.525839
C7	C10	1.527251
C8	C9	1.526687
C8	C12	1.520935
C8	C13	1.526462
C9	H27	1.089705
C9	H26	1.097797
C10	H29	1.093093
C10	H28	1.091652
C10	C14	1.524396
C11	H30	1.090379
C11	H31	1.091267
C11	H32	1.086330
C12	H35	1.091792
C12	H34	1.090521
C12	H33	1.088177
C13	H36	1.090967
C13	H38	1.090306
C13	H37	1.088238
C14	C16	1.533410
C14	H39	1.092616
C14	H40	1.092612
C16	C17	1.503273
C16	H41	1.092784
C16	H42	1.092862
C17	C21	1.393507
C17	C20	1.391701
C18	C22	1.360353
C18	H43	1.077198
C19	H44	1.078645
C20	H45	1.083621
C20	C23	1.387883
C21	H46	1.083936
C21	C24	1.385921
C22	H47	1.078738
C23	C25	1.384417
C23	H48	1.081864
C24	C25	1.386490
C24	H49	1.081881

Solvation input


CPCM Dielectric	-0.03086945Eh
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	-1513.52180960	Eh
Nuclear Repulsion	2428.45560454	Eh
Electronic Energy	-3941.97741413	Eh
One Electron Energy	-6893.95522725	Eh
Two Electron Energy	2951.97781311	Eh
Potential Energy	-3021.68177294	Eh
Kinetic Energy	1508.15996334	Eh
Virial Ratio	2.00355522
Dispersion correction	-0.028943902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.40122	-23.63137	1.76985
y	4.64487	-2.82514	1.81973
z	7.06483	-7.50252	-0.43769
μ [Debye]			6.54748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5218096	Eh
Final Single Point Energy	-1513.5507535
CPCM Dielectric	-0.03086945	Eh
Nuclear Repulsion	2428.45560454	Eh
Dispersion correction	-0.028943902	Eh

Report data

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