oxpoconazole_CONF3_octanol

Title:	oxpoconazole_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212076
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_CONF3_octanol
Cl	-5.448136	-0.752689	-0.173394
O	3.251155	1.440342	1.008672
O	1.832975	-1.523181	-1.960821
N	2.505285	-0.340232	-0.145728
N	0.520260	-1.601284	-0.111975
N	-0.719951	-2.887006	1.174435
C	2.232326	0.473560	1.080863
C	3.825978	0.014420	-0.720879
C	4.384201	0.829288	0.444014
C	0.897171	1.214489	1.071524
C	2.387183	-0.331718	2.369715
C	4.697382	-1.203886	-0.986039
C	3.702773	0.892068	-1.964566
C	0.634342	2.102557	-0.136038
C	1.674891	-1.143425	-0.819894
C	-0.666790	2.904371	-0.004206
C	-1.896070	2.040986	-0.034644
C	-0.775529	-1.451082	-0.545166
C	0.493304	-2.498961	0.911720
C	-2.479169	1.564064	1.135996
C	-2.456350	1.653576	-1.249942
C	-1.522882	-2.229674	0.280981
C	-3.572052	0.711030	1.104246
C	-3.552164	0.805657	-1.304323
C	-4.096335	0.334420	-0.120531
H	4.903896	0.189146	1.168780
H	5.079898	1.602492	0.117990
H	0.893122	1.832639	1.975444
H	0.085507	0.499811	1.210176
H	2.529064	0.358463	3.202188
H	3.242559	-1.007021	2.340551
H	1.501526	-0.920633	2.595095
H	4.378807	-1.764094	-1.862681
H	4.708819	-1.878987	-0.129085
H	5.723841	-0.876865	-1.162341
H	3.139949	1.803484	-1.760748
H	4.699276	1.187817	-2.296772
H	3.222581	0.370431	-2.789217
H	1.456548	2.809827	-0.259142
H	0.593828	1.513981	-1.057324
H	-0.710944	3.627269	-0.821699
H	-0.640065	3.484257	0.922277
H	-1.041842	-0.800521	-1.360058
H	1.392054	-2.849747	1.393695
H	-2.076148	1.858146	2.097820
H	-2.031447	2.017306	-2.178416
H	-2.594278	-2.352837	0.280757
H	-4.004234	0.345460	2.026024
H	-3.971335	0.516600	-2.258866

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	1.735502
O2	C7	1.406375
O2	C9	1.405709
O3	C15	1.212815
N4	C7	1.497094
N4	C8	1.483512
N4	C15	1.337600
N5	C15	1.429670
N5	C18	1.374512
N5	C19	1.361801
N6	C22	1.369322
N6	C19	1.300610
C7	C11	1.527610
C7	C10	1.526991
C8	C9	1.527285
C8	C13	1.527155
C8	C12	1.521159
C9	H26	1.097793
C9	H27	1.090014
C10	C14	1.521825
C10	H28	1.095079
C10	H29	1.090315
C11	H30	1.090638
C11	H31	1.090208
C11	H32	1.087201
C12	H35	1.091624
C12	H34	1.090991
C12	H33	1.088037
C13	H37	1.091259
C13	H36	1.090409
C13	H38	1.087538
C14	C16	1.534024
C14	H40	1.093998
C14	H39	1.091516
C16	C17	1.502494
C16	H42	1.093322
C16	H41	1.092166
C17	C21	1.393180
C17	C20	1.392069
C18	C22	1.359140
C18	H43	1.076198
C19	H44	1.078472
C20	C23	1.386747
C20	H45	1.083520
C21	C24	1.386626
C21	H46	1.083931
C22	H47	1.078452
C23	C25	1.384481
C23	H48	1.081710
C24	C25	1.385478
C24	H49	1.081855

Solvation input


CPCM Dielectric	-0.03008875Eh
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	-1513.52118756	Eh
Nuclear Repulsion	2520.03038659	Eh
Electronic Energy	-4033.55157415	Eh
One Electron Energy	-7077.14509555	Eh
Two Electron Energy	3043.59352141	Eh
Potential Energy	-3021.67833064	Eh
Kinetic Energy	1508.15714308	Eh
Virial Ratio	2.00355669
Dispersion correction	-0.033386439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.10268	-33.67003	2.43265
y	12.05253	-9.86611	2.18642
z	1.58910	-1.05946	0.52964
μ [Debye]			8.42204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52118756	Eh
Final Single Point Energy	-1513.554574
CPCM Dielectric	-0.03008875	Eh
Nuclear Repulsion	2520.03038659	Eh
Dispersion correction	-0.033386439	Eh

Report data

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