oxpoconazole_CONF56_octanol

Title:	oxpoconazole_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211990
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_CONF56_octanol
Cl	-5.221853	-0.690971	-0.486874
O	3.156457	1.319444	0.927680
O	2.523520	-2.434528	-1.364257
N	2.467154	-0.421218	-0.326420
N	0.695087	-1.961196	-0.102541
N	-0.792362	-3.167439	0.981866
C	2.014976	0.517389	0.750357
C	3.748472	0.042755	-0.910558
C	3.789244	1.450685	-0.321041
C	0.830093	1.356618	0.268661
C	1.747204	-0.163832	2.082523
C	4.929252	-0.776941	-0.394200
C	3.731594	0.104562	-2.430392
C	0.401047	2.462202	1.223929
C	1.977468	-1.622023	-0.648879
C	-0.810092	3.235436	0.685904
C	-1.969978	2.326731	0.386131
C	-0.539273	-1.542729	-0.541717
C	0.478562	-2.960166	0.793620
C	-2.316249	2.006118	-0.923015
C	-2.675469	1.712988	1.419253
C	-1.438369	-2.295090	0.149245
C	-3.320339	1.089540	-1.203593
C	-3.679566	0.793534	1.161490
C	-3.988846	0.484472	-0.153675
H	4.807066	1.808994	-0.166852
H	3.271496	2.171428	-0.966899
H	-0.016135	0.689468	0.120277
H	1.055369	1.784536	-0.713402
H	1.809036	0.574807	2.881674
H	2.490547	-0.933312	2.292357
H	0.754846	-0.606071	2.134763
H	4.873386	-1.817008	-0.708943
H	4.987846	-0.750883	0.694988
H	5.860119	-0.364359	-0.786758
H	2.816519	0.569425	-2.799967
H	4.571138	0.714218	-2.770135
H	3.832240	-0.875245	-2.891914
H	0.140979	2.040511	2.198472
H	1.218886	3.165049	1.397243
H	-0.525075	3.778398	-0.218604
H	-1.101625	3.987864	1.422777
H	-0.664710	-0.798710	-1.309828
H	1.290908	-3.474497	1.284059
H	-1.787811	2.469259	-1.747848
H	-2.435711	1.945347	2.450400
H	-2.514557	-2.258463	0.083920
H	-3.568637	0.850633	-2.229171
H	-4.210123	0.322526	1.978123

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	1.735798
O2	C7	1.406312
O2	C9	1.406040
O3	C15	1.212478
N4	C7	1.498298
N4	C8	1.482654
N4	C15	1.336303
N5	C15	1.434582
N5	C18	1.375367
N5	C19	1.359385
N6	C22	1.368055
N6	C19	1.301402
C7	C10	1.529799
C7	C11	1.520010
C8	C12	1.527340
C8	C9	1.526912
C8	C13	1.521184
C9	H27	1.097573
C9	H26	1.090010
C10	C14	1.522804
C10	H29	1.094674
C10	H28	1.087754
C11	H31	1.090270
C11	H30	1.089978
C11	H32	1.087694
C12	H35	1.091256
C12	H34	1.091074
C12	H33	1.088083
C13	H37	1.091760
C13	H36	1.090892
C13	H38	1.087729
C14	C16	1.534347
C14	H39	1.093249
C14	H40	1.092196
C16	C17	1.503644
C16	H41	1.092784
C16	H42	1.092759
C17	C21	1.393463
C17	C20	1.391603
C18	C22	1.360827
C18	H43	1.076705
C19	H44	1.079339
C20	C23	1.388177
C20	H45	1.083557
C21	C24	1.385658
C21	H46	1.083854
C22	H47	1.078791
C23	C25	1.383957
C23	H48	1.081914
C24	C25	1.385941
C24	H49	1.081771

Solvation input


CPCM Dielectric	-0.03160076Eh
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	-1513.52072889	Eh
Nuclear Repulsion	2496.40769535	Eh
Electronic Energy	-4009.92842424	Eh
One Electron Energy	-7029.61343144	Eh
Two Electron Energy	3019.68500720	Eh
Potential Energy	-3021.67494149	Eh
Kinetic Energy	1508.15421260	Eh
Virial Ratio	2.00355833
Dispersion correction	-0.032071986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.33325	-30.61300	1.72025
y	15.31104	-12.08818	3.22286
z	2.06762	-2.19276	-0.12513
μ [Debye]			9.29121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52072889	Eh
Final Single Point Energy	-1513.55280087
CPCM Dielectric	-0.03160076	Eh
Nuclear Repulsion	2496.40769535	Eh
Dispersion correction	-0.032071986	Eh

Report data

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