oxpoconazole_CONF157_octanol

Title:	oxpoconazole_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435807
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF157_octanol
Cl	-4.578955	1.677589	-2.800103
O	2.391033	1.521057	0.539694
O	1.800440	-2.310158	-1.595225
N	2.271464	-0.615774	-0.162759
N	0.993918	-2.472145	0.516513
N	0.576801	-3.780136	2.235412
C	1.935616	0.271711	0.997486
C	3.113392	0.113352	-1.142545
C	3.515983	1.301005	-0.274687
C	0.430106	0.387200	1.231069
C	2.696097	-0.114560	2.263072
C	4.338732	-0.674228	-1.580063
C	2.297270	0.598911	-2.340129
C	0.015554	1.578036	2.088326
C	1.721882	-1.786665	-0.504236
C	-1.491305	1.568873	2.368578
C	-2.310358	1.601648	1.109162
C	-0.326663	-2.836177	0.414505
C	1.492322	-3.088568	1.621655
C	-2.923784	0.453960	0.615464
C	-2.421327	2.775945	0.367678
C	-0.566431	-3.620815	1.498873
C	-3.623431	0.465781	-0.582911
C	-3.116383	2.809883	-0.830912
C	-3.711363	1.648119	-1.298764
H	4.413479	1.082945	0.318392
H	3.710310	2.199613	-0.860019
H	0.067383	-0.519981	1.715736
H	-0.066923	0.447739	0.259205
H	3.741528	-0.347785	2.060392
H	2.253213	-0.971740	2.763575
H	2.670622	0.714284	2.970567
H	5.045706	0.002309	-2.063973
H	4.096881	-1.458673	-2.293779
H	4.846232	-1.127149	-0.727266
H	1.451799	1.212880	-2.025915
H	2.927792	1.211403	-2.986673
H	1.916744	-0.225147	-2.939378
H	0.536214	1.561420	3.048896
H	0.286680	2.516430	1.600554
H	-1.735636	2.430956	2.993837
H	-1.746294	0.679961	2.951238
H	-0.959863	-2.487516	-0.384065
H	2.531768	-3.019547	1.901219
H	-2.852767	-0.474021	1.170744
H	-1.957092	3.686520	0.728391
H	-1.498447	-4.080241	1.788634
H	-4.090421	-0.438155	-0.950686
H	-3.192033	3.732013	-1.391607

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	1.734244
O2	C7	1.406358
O2	C9	1.406112
O3	C15	1.212631
N4	C15	1.337772
N4	C7	1.498864
N4	C8	1.483391
N5	C19	1.360045
N5	C15	1.428896
N5	C18	1.373630
N6	C19	1.301208
N6	C22	1.369252
C7	C11	1.526186
C7	C10	1.527894
C8	C13	1.528408
C8	C9	1.525050
C8	C12	1.520908
C9	H27	1.089896
C9	H26	1.097630
C10	H28	1.090618
C10	H29	1.093262
C10	C14	1.524740
C11	H32	1.090037
C11	H31	1.086926
C11	H30	1.090137
C12	H34	1.087767
C12	H35	1.090851
C12	H33	1.091643
C13	H37	1.091203
C13	H36	1.091105
C13	H38	1.087645
C14	H39	1.092729
C14	C16	1.532726
C14	H40	1.091794
C16	H41	1.092627
C16	C17	1.502681
C16	H42	1.093013
C17	C21	1.393229
C17	C20	1.391839
C18	H43	1.077135
C18	C22	1.359779
C19	H44	1.078595
C20	H45	1.083756
C20	C23	1.387713
C21	H46	1.083870
C21	C24	1.385955
C22	H47	1.078743
C23	H48	1.081868
C23	C25	1.384955
C24	H49	1.081862
C24	C25	1.386572

Solvation input


CPCM Dielectric	-0.03044443Eh
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	-1513.52080748	Eh
Nuclear Repulsion	2458.24850285	Eh
Electronic Energy	-3971.76931033	Eh
One Electron Energy	-6953.38502480	Eh
Two Electron Energy	2981.61571447	Eh
Potential Energy	-3021.68539969	Eh
Kinetic Energy	1508.16459221	Eh
Virial Ratio	2.00355148
Dispersion correction	-0.029760500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.59793	-26.09522	1.50271
y	3.72360	-1.68863	2.03497
z	12.68197	-11.86349	0.81848
μ [Debye]			6.75810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52080748	Eh
Final Single Point Energy	-1513.55056798
CPCM Dielectric	-0.03044443	Eh
Nuclear Repulsion	2458.24850285	Eh
Dispersion correction	-0.029760500	Eh

Report data

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