oxpoconazole_CONF393_octanol

Title:	oxpoconazole_CONF393_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212014
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_CONF393_octanol
Cl	-6.934623	3.897517	0.585169
O	1.467504	0.940754	0.097313
O	1.227908	-3.121194	0.807017
N	2.173000	-1.201552	0.044950
N	3.240042	-3.275689	-0.223281
N	4.865127	-4.757042	-0.168144
C	0.985617	-0.351818	0.374898
C	3.360198	-0.347063	-0.235316
C	2.842617	0.953524	0.378109
C	-0.172524	-0.653006	-0.576601
C	0.592163	-0.446766	1.847600
C	4.637764	-0.770041	0.474137
C	3.596549	-0.147450	-1.729037
C	-1.487754	0.070044	-0.289862
C	2.128064	-2.521215	0.257159
C	-1.467309	1.591581	-0.462394
C	-2.823929	2.189069	-0.215697
C	3.625898	-3.474300	-1.526048
C	4.005739	-4.092188	0.547582
C	-3.772275	2.280813	-1.231475
C	-3.182085	2.632621	1.055016
C	4.630754	-4.390063	-1.464749
C	-5.036195	2.801692	-0.995668
C	-4.440224	3.156249	1.312787
C	-5.359547	3.236711	0.279610
H	3.041716	0.989784	1.457667
H	3.290927	1.836700	-0.077214
H	-0.378243	-1.723580	-0.540278
H	0.159143	-0.433211	-1.595638
H	1.462348	-0.404577	2.503860
H	0.047197	-1.358232	2.075262
H	-0.050042	0.397497	2.101073
H	5.168590	-1.574282	-0.031799
H	4.454088	-1.060430	1.509285
H	5.315899	0.085527	0.494818
H	2.692470	0.180943	-2.242201
H	4.360217	0.617761	-1.877342
H	3.956499	-1.050356	-2.216267
H	-2.234194	-0.343312	-0.973867
H	-1.843162	-0.180961	0.713153
H	-1.129481	1.834630	-1.473449
H	-0.749925	2.045173	0.221974
H	3.130592	-3.004549	-2.357606
H	3.898867	-4.130639	1.620481
H	-3.524987	1.947145	-2.232418
H	-2.465551	2.576378	1.866233
H	5.187260	-4.809898	-2.288103
H	-5.755821	2.869603	-1.800477
H	-4.693344	3.499591	2.306898

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	1.735193
O2	C7	1.407129
O2	C9	1.403547
O3	C15	1.213507
N4	C7	1.496928
N4	C8	1.489342
N4	C15	1.337371
N5	C15	1.427077
N5	C18	1.373147
N5	C19	1.359115
N6	C22	1.367768
N6	C19	1.301093
C7	C10	1.528841
C7	C11	1.527309
C8	C9	1.528302
C8	C13	1.525421
C8	C12	1.521318
C9	H26	1.098363
C9	H27	1.090092
C10	C14	1.528022
C10	H29	1.093960
C10	H28	1.090765
C11	H30	1.090724
C11	H32	1.090622
C11	H31	1.086088
C12	H35	1.091921
C12	H34	1.090685
C12	H33	1.088371
C13	H37	1.091206
C13	H36	1.090201
C13	H38	1.087289
C14	C16	1.531424
C14	H39	1.093572
C14	H40	1.093324
C16	C17	1.502754
C16	H41	1.093358
C16	H42	1.090296
C17	C21	1.392740
C17	C20	1.392689
C18	C22	1.360924
C18	H43	1.075864
C19	H44	1.078894
C20	C23	1.387232
C20	H45	1.083685
C21	C24	1.386920
C21	H46	1.083816
C22	H47	1.078829
C23	C25	1.385688
C23	H48	1.081754
C24	C25	1.385310
C24	H49	1.081763

Solvation input


CPCM Dielectric	-0.03159981Eh
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	-1513.52126952	Eh
Nuclear Repulsion	2322.03057155	Eh
Electronic Energy	-3835.55184107	Eh
One Electron Energy	-6680.76514116	Eh
Two Electron Energy	2845.21330010	Eh
Potential Energy	-3021.67318004	Eh
Kinetic Energy	1508.15191052	Eh
Virial Ratio	2.00356022
Dispersion correction	-0.027945483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.49240	-30.20758	1.28482
y	-6.04605	7.89737	1.85131
z	-3.49786	2.81720	-0.68066
μ [Debye]			5.98345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52126952	Eh
Final Single Point Energy	-1513.549215
CPCM Dielectric	-0.03159981	Eh
Nuclear Repulsion	2322.03057155	Eh
Dispersion correction	-0.027945483	Eh

Report data

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