oxpoconazole_CONF185_octanol

Title:	oxpoconazole_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212159
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_CONF185_octanol
Cl	-4.634267	1.805911	-2.792162
O	2.303540	1.525249	0.511532
O	1.770743	-2.325115	-1.599582
N	2.248114	-0.617856	-0.183099
N	1.113221	-2.545016	0.556215
N	-0.436781	-3.757494	1.540320
C	1.908372	0.261976	0.984959
C	3.014178	0.147105	-1.197357
C	3.405272	1.347967	-0.342792
C	0.403840	0.321262	1.249148
C	2.711928	-0.086928	2.235709
C	4.251446	-0.588265	-1.687416
C	2.129325	0.602415	-2.357199
C	-0.033948	1.501104	2.110160
C	1.737121	-1.813486	-0.500610
C	-1.544360	1.482727	2.369568
C	-2.352807	1.565066	1.104965
C	1.700303	-3.092733	1.671157
C	-0.167477	-3.002172	0.516793
C	-2.984334	0.444042	0.574562
C	-2.447280	2.764502	0.401832
C	0.723091	-3.831423	2.263133
C	-3.688075	0.506563	-0.620256
C	-3.145185	2.848859	-0.792667
C	-3.760552	1.712860	-1.296020
H	4.331112	1.161933	0.216670
H	3.543805	2.253508	-0.933096
H	0.085474	-0.596485	1.745468
H	-0.113082	0.361960	0.286551
H	3.746889	-0.336177	2.002884
H	2.279420	-0.920850	2.781885
H	2.720163	0.768242	2.911109
H	4.012204	-1.408525	-2.360385
H	4.834818	-0.982545	-0.854710
H	4.887658	0.109353	-2.235085
H	1.739936	-0.235103	-2.931273
H	1.285870	1.198498	-2.005942
H	2.712646	1.224761	-3.037613
H	0.474868	1.479338	3.077104
H	0.237253	2.445196	1.633723
H	-1.794511	2.322204	3.022794
H	-1.808645	0.574782	2.917610
H	2.739295	-2.950849	1.912802
H	-0.851126	-2.725870	-0.270967
H	-2.929087	-0.503294	1.098207
H	-1.969499	3.656661	0.789889
H	0.798787	-4.419650	3.164252
H	-4.170259	-0.377879	-1.014647
H	-3.208262	3.790622	-1.321397

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	1.735073
O2	C7	1.405756
O2	C9	1.405387
O3	C15	1.212697
N4	C7	1.501296
N4	C8	1.483489
N4	C15	1.338454
N5	C15	1.428729
N5	C18	1.373956
N5	C19	1.360417
N6	C22	1.368659
N6	C19	1.300247
C7	C10	1.528701
C7	C11	1.527027
C8	C13	1.528236
C8	C9	1.524895
C8	C12	1.520447
C9	H26	1.097627
C9	H27	1.089796
C10	C14	1.524804
C10	H29	1.093370
C10	H28	1.090848
C11	H32	1.089747
C11	H30	1.089714
C11	H31	1.086645
C12	H35	1.091503
C12	H34	1.090495
C12	H33	1.087635
C13	H38	1.091119
C13	H37	1.090923
C13	H36	1.087484
C14	C16	1.532636
C14	H39	1.092862
C14	H40	1.091720
C16	C17	1.503192
C16	H42	1.092960
C16	H41	1.092704
C17	C21	1.393545
C17	C20	1.391707
C18	C22	1.360530
C18	H43	1.076117
C19	H44	1.079020
C20	C23	1.388074
C20	H45	1.083837
C21	C24	1.386007
C21	H46	1.083887
C22	H47	1.078775
C23	C25	1.384580
C23	H48	1.081796
C24	C25	1.386555
C24	H49	1.081874

Solvation input


CPCM Dielectric	-0.03030997Eh
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	-1513.52094734	Eh
Nuclear Repulsion	2451.47769187	Eh
Electronic Energy	-3964.99863921	Eh
One Electron Energy	-6940.02892170	Eh
Two Electron Energy	2975.03028249	Eh
Potential Energy	-3021.68114637	Eh
Kinetic Energy	1508.16019904	Eh
Virial Ratio	2.00355450
Dispersion correction	-0.029417317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.12921	-26.69872	2.43050
y	3.20651	-1.29376	1.91276
z	13.60021	-12.21374	1.38647
μ [Debye]			8.61525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52094734	Eh
Final Single Point Energy	-1513.55036465
CPCM Dielectric	-0.03030997	Eh
Nuclear Repulsion	2451.47769187	Eh
Dispersion correction	-0.029417317	Eh

Report data

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