oxpoconazole_CONF159_water

Title:	oxpoconazole_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211928
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_CONF159_water
Cl	-4.845097	0.697633	-2.579101
O	2.562286	1.639993	0.195691
O	1.907438	-2.465507	-1.330478
N	2.373556	-0.573056	-0.170708
N	0.914421	-2.207808	0.690331
N	-0.940790	-2.938777	1.622210
C	2.061967	0.492641	0.838611
C	3.315581	-0.052672	-1.193501
C	3.713533	1.258735	-0.521178
C	0.563885	0.697518	1.059302
C	2.808889	0.263501	2.148217
C	4.534228	-0.939979	-1.392932
C	2.608211	0.241166	-2.515307
C	0.197310	2.063188	1.633105
C	1.774938	-1.750987	-0.356356
C	-1.274711	2.112229	2.058422
C	-2.211780	1.774418	0.933472
C	1.267757	-2.681231	1.930170
C	-0.422674	-2.401688	0.554630
C	-2.458296	2.692811	-0.084728
C	-2.806142	0.519031	0.842855
C	0.107420	-3.125452	2.484363
C	-3.266987	2.373220	-1.164453
C	-3.616944	0.177522	-0.230350
C	-3.838244	1.111502	-1.228516
H	4.579415	1.127651	0.139051
H	3.954846	2.037862	-1.243434
H	0.198378	-0.066363	1.747506
H	0.040181	0.554954	0.110610
H	2.379133	-0.555681	2.719027
H	2.742866	1.157314	2.768524
H	3.864466	0.042813	1.990039
H	4.972797	-1.234833	-0.438890
H	5.292282	-0.381168	-1.944520
H	4.310396	-1.837253	-1.964711
H	3.309198	0.724023	-3.197332
H	2.246017	-0.660867	-3.001418
H	1.764464	0.917476	-2.372144
H	0.807052	2.295562	2.509399
H	0.387044	2.849158	0.899824
H	-1.495031	3.112370	2.438013
H	-1.432619	1.418908	2.888001
H	2.287165	-2.705398	2.274844
H	-0.956565	-2.116368	-0.338098
H	-2.011961	3.679171	-0.040582
H	-2.631360	-0.215221	1.619416
H	-0.025147	-3.576600	3.454357
H	-3.448000	3.100691	-1.943964
H	-4.067233	-0.804543	-0.282467

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	1.734682
O2	C9	1.408768
O2	C7	1.407154
O3	C15	1.215322
N4	C7	1.500507
N4	C8	1.484694
N4	C15	1.334290
N5	C15	1.429940
N5	C18	1.373381
N5	C19	1.357876
N6	C22	1.370000
N6	C19	1.302550
C7	C10	1.528047
C7	C11	1.524948
C8	C13	1.527706
C8	C9	1.526490
C8	C12	1.520588
C9	H26	1.096739
C9	H27	1.089461
C10	C14	1.526002
C10	H29	1.092981
C10	H28	1.091208
C11	H31	1.089973
C11	H32	1.089939
C11	H30	1.087002
C12	H34	1.091405
C12	H33	1.090632
C12	H35	1.087259
C13	H38	1.090779
C13	H36	1.090730
C13	H37	1.086808
C14	C16	1.533018
C14	H39	1.092554
C14	H40	1.091535
C16	C17	1.502573
C16	H42	1.092625
C16	H41	1.092205
C17	C20	1.393179
C17	C21	1.391932
C18	C22	1.360457
C18	H43	1.076372
C19	H44	1.078615
C20	C23	1.386335
C20	H45	1.083545
C21	C24	1.387731
C21	H46	1.082923
C22	H47	1.077960
C23	C25	1.386496
C23	H48	1.081488
C24	C25	1.384784
C24	H49	1.081632

Solvation input


CPCM Dielectric	-0.03610418Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.50956537	Eh
Nuclear Repulsion	2470.76744596	Eh
Electronic Energy	-3984.27701133	Eh
One Electron Energy	-6978.79504487	Eh
Two Electron Energy	2994.51803354	Eh
Potential Energy	-3021.67493535	Eh
Kinetic Energy	1508.16536998	Eh
Virial Ratio	2.00354351
Dispersion correction	-0.030349420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.17423	-29.30318	2.87105
y	7.43505	-5.29414	2.14090
z	11.76973	-10.47648	1.29325
μ [Debye]			9.67851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50956537	Eh
Final Single Point Energy	-1513.53991479
CPCM Dielectric	-0.03610418	Eh
Nuclear Repulsion	2470.76744596	Eh
Dispersion correction	-0.030349420	Eh

Report data

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