oxpoconazole_CONF273_octanol

Title:	oxpoconazole_CONF273_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212099
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_CONF273_octanol
Cl	-6.124898	0.852390	0.933861
O	2.837501	1.567468	0.231971
O	0.227290	-1.548894	0.961361
N	2.110474	-0.568531	0.156865
N	1.686076	-2.849826	-0.188550
N	1.971623	-4.461196	-1.659473
C	1.695123	0.811220	0.550421
C	3.549759	-0.589606	-0.214484
C	3.958796	0.742131	0.416072
C	0.541350	1.298045	-0.322660
C	1.400366	0.926960	2.045665
C	4.352675	-1.721923	0.408364
C	3.764798	-0.524073	-1.723941
C	0.231855	2.783555	-0.179665
C	1.281690	-1.596986	0.363811
C	-0.951168	3.213726	-1.053556
C	-2.258238	2.634178	-0.590338
C	1.829349	-4.010160	0.531122
C	1.758827	-3.186933	-1.504005
C	-2.907658	3.170006	0.520539
C	-2.836487	1.535147	-1.218612
C	2.030460	-4.984759	-0.395969
C	-4.092974	2.632002	0.995362
C	-4.022963	0.979863	-0.758650
C	-4.641557	1.534853	0.348711
H	4.207167	0.617227	1.479151
H	4.818614	1.192480	-0.081481
H	-0.347123	0.712012	-0.081526
H	0.787007	1.083375	-1.367423
H	2.151319	0.413292	2.647202
H	0.427997	0.520460	2.306984
H	1.410720	1.978021	2.335023
H	4.247454	-2.667327	-0.119888
H	4.094667	-1.874561	1.456981
H	5.411410	-1.457317	0.367508
H	3.486869	-1.449089	-2.223141
H	3.202641	0.291466	-2.179580
H	4.822348	-0.358629	-1.935397
H	0.009511	3.034603	0.861223
H	1.103943	3.376116	-0.463223
H	-0.762531	2.926659	-2.091322
H	-1.014373	4.304462	-1.041982
H	1.805559	-4.028147	1.607637
H	1.606021	-2.467425	-2.292461
H	-2.484973	4.029133	1.028496
H	-2.357921	1.097353	-2.086658
H	2.212386	-6.033795	-0.221391
H	-4.581964	3.065833	1.857316
H	-4.454851	0.125161	-1.261981

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	1.734490
O2	C7	1.406538
O2	C9	1.404413
O3	C15	1.212905
N4	C7	1.493692
N4	C8	1.486568
N4	C15	1.336948
N5	C15	1.427669
N5	C18	1.372891
N5	C19	1.359910
N6	C22	1.368949
N6	C19	1.301230
C7	C11	1.528408
C7	C10	1.526585
C8	C9	1.529194
C8	C13	1.526105
C8	C12	1.521432
C9	H26	1.098829
C9	H27	1.090715
C10	C14	1.524131
C10	H29	1.094514
C10	H28	1.091313
C11	H30	1.090703
C11	H32	1.090213
C11	H31	1.085832
C12	H35	1.092065
C12	H34	1.090626
C12	H33	1.088076
C13	H38	1.091099
C13	H37	1.090290
C13	H36	1.087244
C14	C16	1.532409
C14	H39	1.093577
C14	H40	1.091820
C16	C17	1.502957
C16	H41	1.093138
C16	H42	1.092627
C17	C20	1.393882
C17	C21	1.391750
C18	C22	1.360069
C18	H43	1.076928
C19	H44	1.078288
C20	C23	1.385597
C20	H45	1.083874
C21	C24	1.388391
C21	H46	1.083602
C22	H47	1.078912
C23	C25	1.386664
C23	H48	1.081797
C24	C25	1.384529
C24	H49	1.081843

Solvation input


CPCM Dielectric	-0.03234989Eh
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	-1513.52243677	Eh
Nuclear Repulsion	2388.15106042	Eh
Electronic Energy	-3901.67349719	Eh
One Electron Energy	-6813.64269578	Eh
Two Electron Energy	2911.96919859	Eh
Potential Energy	-3021.67816935	Eh
Kinetic Energy	1508.15573258	Eh
Virial Ratio	2.00355845
Dispersion correction	-0.028221670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.31709	-33.61740	2.69969
y	6.92956	-5.14169	1.78787
z	-2.98062	3.28310	0.30248
μ [Debye]			8.26622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52243677	Eh
Final Single Point Energy	-1513.55065844
CPCM Dielectric	-0.03234989	Eh
Nuclear Repulsion	2388.15106042	Eh
Dispersion correction	-0.028221670	Eh

Report data

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