oxpoconazole_CONF269_octanol

Title:	oxpoconazole_CONF269_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212103
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_CONF269_octanol
Cl	-6.268314	1.665141	-1.338069
O	2.390417	1.696277	0.027917
O	2.465170	-1.736054	2.319067
N	2.247323	-0.515954	0.414738
N	1.911117	-2.838077	0.418134
N	0.673349	-4.399955	-0.516110
C	2.397157	0.797741	1.107653
C	2.451520	-0.359146	-1.052162
C	3.027767	1.060240	-1.049977
C	1.221760	1.112541	2.030343
C	3.720491	0.915927	1.864598
C	3.462803	-1.327750	-1.648370
C	1.151748	-0.372699	-1.849013
C	-0.179800	1.046248	1.427102
C	2.240264	-1.646883	1.130595
C	-0.623897	2.302076	0.670909
C	-2.032459	2.177448	0.162549
C	2.666217	-3.985562	0.422157
C	0.710997	-3.155979	-0.139566
C	-3.118026	2.262164	1.032765
C	-2.292755	1.935122	-1.182847
C	1.892154	-4.926205	-0.181320
C	-4.419745	2.106961	0.582981
C	-3.588219	1.776400	-1.654636
C	-4.643762	1.861625	-0.763096
H	4.118344	1.045198	-0.929310
H	2.799520	1.601009	-1.968042
H	1.398653	2.108062	2.449690
H	1.276719	0.428976	2.877953
H	3.723996	0.337469	2.783627
H	3.878052	1.962012	2.130087
H	4.570847	0.591224	1.264337
H	4.347715	-1.431018	-1.019108
H	3.792445	-0.937097	-2.613019
H	3.050306	-2.317325	-1.836081
H	1.361102	-0.092923	-2.882659
H	0.685357	-1.354234	-1.878753
H	0.425670	0.339059	-1.456123
H	-0.280095	0.169183	0.781440
H	-0.881921	0.878394	2.247706
H	0.047947	2.502439	-0.162772
H	-0.549360	3.161283	1.343691
H	3.667058	-4.016120	0.818079
H	-0.101989	-2.450061	-0.199199
H	-2.951042	2.458297	2.085461
H	-1.472855	1.874848	-1.888591
H	2.147287	-5.952492	-0.393768
H	-5.247452	2.179737	1.275592
H	-3.765506	1.591528	-2.705575

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	1.734465
O2	C7	1.404721
O2	C9	1.404498
O3	C15	1.212848
N4	C7	1.492775
N4	C8	1.489322
N4	C15	1.338470
N5	C15	1.426493
N5	C18	1.373650
N5	C19	1.361021
N6	C22	1.369127
N6	C19	1.300261
C7	C11	1.529100
C7	C10	1.527093
C8	C9	1.531901
C8	C13	1.524652
C8	C12	1.521956
C9	H26	1.097335
C9	H27	1.089666
C10	C14	1.527306
C10	H28	1.094626
C10	H29	1.090286
C11	H31	1.090690
C11	H32	1.090344
C11	H30	1.085928
C12	H34	1.091706
C12	H33	1.090736
C12	H35	1.088415
C13	H36	1.091113
C13	H38	1.090024
C13	H37	1.087114
C14	C16	1.531716
C14	H39	1.093701
C14	H40	1.092950
C16	C17	1.502667
C16	H42	1.093814
C16	H41	1.089286
C17	C20	1.393882
C17	C21	1.391606
C18	C22	1.359473
C18	H43	1.076741
C19	H44	1.078343
C20	C23	1.385953
C20	H45	1.083753
C21	C24	1.387806
C21	H46	1.083487
C22	H47	1.078653
C23	C25	1.386469
C23	H48	1.081714
C24	C25	1.384297
C24	H49	1.081703

Solvation input


CPCM Dielectric	-0.03076088Eh
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	-1513.51970686	Eh
Nuclear Repulsion	2409.51778063	Eh
Electronic Energy	-3923.03748749	Eh
One Electron Energy	-6855.76673159	Eh
Two Electron Energy	2932.72924410	Eh
Potential Energy	-3021.68500470	Eh
Kinetic Energy	1508.16529784	Eh
Virial Ratio	2.00355028
Dispersion correction	-0.029796224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.06245	-30.78805	2.27440
y	2.25631	-0.65337	1.60295
z	1.62032	-2.37272	-0.75239
μ [Debye]			7.32657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51970686	Eh
Final Single Point Energy	-1513.54950308
CPCM Dielectric	-0.03076088	Eh
Nuclear Repulsion	2409.51778063	Eh
Dispersion correction	-0.029796224	Eh

Report data

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