oxpoconazole_CONF106_octanol

Title:	oxpoconazole_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212211
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_CONF106_octanol
Cl	-5.799696	2.869321	1.447991
O	1.459918	1.174168	0.777170
O	3.407646	-1.982004	-1.651295
N	2.442550	-0.654485	-0.085356
N	1.747012	-2.879546	-0.392398
N	1.057160	-4.678231	0.670278
C	1.294195	-0.221865	0.771503
C	3.385154	0.470624	-0.299084
C	2.839052	1.445444	0.741650
C	-0.087811	-0.531726	0.198699
C	1.405708	-0.750709	2.200418
C	4.826788	0.102313	0.018902
C	3.259336	1.068566	-1.698807
C	-0.369513	-0.110552	-1.242155
C	2.600680	-1.794512	-0.765676
C	-0.745107	1.361151	-1.462567
C	-2.000924	1.761675	-0.741514
C	0.861521	-3.509750	-1.232703
C	1.843197	-3.643270	0.729193
C	-3.252073	1.488409	-1.291050
C	-1.955110	2.383678	0.503917
C	0.431830	-4.601846	-0.545190
C	-4.422882	1.823324	-0.628272
C	-3.114949	2.725954	1.184528
C	-4.342740	2.441604	0.609876
H	3.308358	1.290404	1.721145
H	2.989220	2.486626	0.458396
H	-0.809013	-0.061321	0.873270
H	-0.277091	-1.599276	0.304697
H	0.731258	-0.183109	2.842481
H	2.414796	-0.657459	2.602445
H	1.112307	-1.794708	2.278077
H	5.419344	1.015238	0.106134
H	5.282572	-0.509670	-0.756813
H	4.901424	-0.430697	0.967648
H	2.240515	1.396384	-1.908560
H	3.909386	1.941091	-1.779880
H	3.556109	0.364520	-2.473408
H	0.479670	-0.344869	-1.890620
H	-1.191917	-0.728632	-1.611714
H	-0.883543	1.512285	-2.535968
H	0.075099	2.011844	-1.161577
H	0.609800	-3.121947	-2.205805
H	2.523610	-3.405866	1.532274
H	-3.320924	1.009735	-2.261100
H	-0.996707	2.606499	0.957199
H	-0.295464	-5.334519	-0.858550
H	-5.384197	1.608024	-1.075685
H	-3.056984	3.209809	2.150416

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	1.734387
O2	C9	1.406010
O2	C7	1.405846
O3	C15	1.212711
N4	C7	1.496692
N4	C8	1.483257
N4	C15	1.336975
N5	C15	1.430169
N5	C18	1.373814
N5	C19	1.360328
N6	C22	1.369027
N6	C19	1.300949
C7	C10	1.527763
C7	C11	1.527714
C8	C13	1.527282
C8	C9	1.526967
C8	C12	1.521538
C9	H26	1.097131
C9	H27	1.089423
C10	C14	1.527352
C10	H28	1.093828
C10	H29	1.089369
C11	H30	1.090549
C11	H31	1.090220
C11	H32	1.087221
C12	H33	1.091863
C12	H35	1.090775
C12	H34	1.088116
C13	H37	1.091072
C13	H36	1.090622
C13	H38	1.088008
C14	C16	1.534784
C14	H39	1.093857
C14	H40	1.093135
C16	C17	1.502469
C16	H41	1.092793
C16	H42	1.089373
C17	C20	1.393570
C17	C21	1.392869
C18	C22	1.360140
C18	H43	1.077350
C19	H44	1.079010
C20	C23	1.386447
C20	H45	1.083912
C21	C24	1.387664
C21	H46	1.083351
C22	H47	1.078870
C23	C25	1.386255
C23	H48	1.081970
C24	C25	1.385118
C24	H49	1.081857

Solvation input


CPCM Dielectric	-0.02949819Eh
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	-1513.51897451	Eh
Nuclear Repulsion	2436.15171585	Eh
Electronic Energy	-3949.67069036	Eh
One Electron Energy	-6908.88993730	Eh
Two Electron Energy	2959.21924694	Eh
Potential Energy	-3021.67252788	Eh
Kinetic Energy	1508.15355337	Eh
Virial Ratio	2.00355761
Dispersion correction	-0.030859852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.85175	-28.83102	1.02073
y	-1.71000	3.52571	1.81571
z	-5.50212	5.52400	0.02188
μ [Debye]			5.29474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51897451	Eh
Final Single Point Energy	-1513.54983436
CPCM Dielectric	-0.02949819	Eh
Nuclear Repulsion	2436.15171585	Eh
Dispersion correction	-0.030859852	Eh

Report data

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