oxpoconazole_CONF26_octanol

Title:	oxpoconazole_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212108
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_CONF26_octanol
Cl	-4.118589	1.586990	-2.879259
O	1.837239	1.457678	-0.211962
O	1.575082	-1.670041	2.468195
N	1.646033	-0.688806	0.421689
N	1.611731	-3.024259	0.647934
N	2.400721	-4.886576	-0.218831
C	1.756533	0.697519	0.966590
C	1.300567	-0.647907	-1.026448
C	0.991218	0.848993	-1.151623
C	0.495390	1.064207	1.767109
C	3.038612	0.925856	1.742237
C	2.485406	-0.995708	-1.921517
C	0.065990	-1.454695	-1.402175
C	0.313486	2.563779	2.000238
C	1.604120	-1.730953	1.256978
C	-1.162336	2.941063	2.190842
C	-1.969811	2.645847	0.956989
C	0.635311	-3.974882	0.818317
C	2.660761	-3.637639	0.037264
C	-2.820756	1.546238	0.891540
C	-1.815964	3.422564	-0.190264
C	1.134959	-5.106666	0.253367
C	-3.486914	1.212964	-0.279863
C	-2.475328	3.110435	-1.368646
C	-3.302751	1.998410	-1.404735
H	1.221820	1.236783	-2.143680
H	-0.067194	1.057511	-0.945818
H	0.512275	0.544822	2.724165
H	-0.373022	0.669160	1.234118
H	3.907183	0.604315	1.166613
H	3.035767	0.397630	2.692300
H	3.152766	1.989045	1.958131
H	2.235504	-0.767787	-2.958668
H	2.738869	-2.052748	-1.886042
H	3.373171	-0.420310	-1.656814
H	-0.292803	-1.109474	-2.373921
H	0.259708	-2.521094	-1.500044
H	-0.745375	-1.310202	-0.686671
H	0.875367	2.882428	2.881387
H	0.707982	3.138828	1.160233
H	-1.225348	4.004820	2.432550
H	-1.577840	2.401446	3.045559
H	-0.309139	-3.755261	1.287328
H	3.591388	-3.128135	-0.156742
H	-2.963755	0.924984	1.767723
H	-1.164144	4.288306	-0.172075
H	0.650881	-6.066279	0.161052
H	-4.136521	0.348440	-0.309402
H	-2.340013	3.725419	-2.248329

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	1.734670
O2	C7	1.404756
O2	C9	1.403286
O3	C15	1.213095
N4	C7	1.493661
N4	C8	1.489336
N4	C15	1.336239
N5	C15	1.429557
N5	C18	1.373357
N5	C19	1.360006
N6	C22	1.368782
N6	C19	1.301172
C7	C10	1.538107
C7	C11	1.515748
C8	C9	1.533648
C8	C12	1.525109
C8	C13	1.521926
C9	H27	1.098213
C9	H26	1.089833
C10	C14	1.528448
C10	H29	1.092832
C10	H28	1.089037
C11	H32	1.090877
C11	H30	1.090480
C11	H31	1.087037
C12	H33	1.090908
C12	H35	1.090540
C12	H34	1.087582
C13	H36	1.091879
C13	H38	1.091392
C13	H37	1.088261
C14	C16	1.535162
C14	H39	1.092553
C14	H40	1.091749
C16	C17	1.503849
C16	H42	1.092873
C16	H41	1.092690
C17	C21	1.393968
C17	C20	1.391952
C18	C22	1.360056
C18	H43	1.077121
C19	H44	1.078564
C20	C23	1.388173
C20	H45	1.083560
C21	C24	1.385918
C21	H46	1.083840
C22	H47	1.078754
C23	C25	1.384261
C23	H48	1.081787
C24	C25	1.386554
C24	H49	1.081831

Solvation input


CPCM Dielectric	-0.02970751Eh
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	-1513.52030843	Eh
Nuclear Repulsion	2473.06015951	Eh
Electronic Energy	-3986.58046795	Eh
One Electron Energy	-6982.70909810	Eh
Two Electron Energy	2996.12863015	Eh
Potential Energy	-3021.67767039	Eh
Kinetic Energy	1508.15736196	Eh
Virial Ratio	2.00355596
Dispersion correction	-0.031115329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.44047	-16.97200	-0.53153
y	4.18491	-2.22656	1.95835
z	8.97079	-9.27744	-0.30665
μ [Debye]			5.21638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52030843	Eh
Final Single Point Energy	-1513.55142376
CPCM Dielectric	-0.02970751	Eh
Nuclear Repulsion	2473.06015951	Eh
Dispersion correction	-0.031115329	Eh

Report data

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