oxpoconazole_CONF317_water

Title:	oxpoconazole_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211876
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_CONF317_water
Cl	-6.369688	4.829591	0.457300
O	1.828270	1.037509	-0.047361
O	1.341447	-2.828046	1.345056
N	2.293902	-1.167621	0.122157
N	3.079951	-3.372542	-0.004842
N	4.589318	-4.974787	-0.021473
C	1.302373	-0.130244	0.540772
C	3.454953	-0.530386	-0.557078
C	3.229151	0.901723	-0.076180
C	-0.064430	-0.396581	-0.083957
C	1.246919	0.039423	2.057004
C	4.821053	-1.015237	-0.093617
C	3.339719	-0.588595	-2.076979
C	-1.090262	0.702968	0.170265
C	2.165949	-2.425696	0.547404
C	-2.405512	0.412124	-0.554643
C	-3.418558	1.495424	-0.321549
C	3.124338	-3.845325	-1.293383
C	3.969091	-4.099892	0.717971
C	-3.468024	2.615495	-1.147759
C	-4.299893	1.434022	0.754749
C	4.058991	-4.833374	-1.277024
C	-4.368909	3.644543	-0.917172
C	-5.208781	2.452205	1.003369
C	-5.234443	3.552004	0.161030
H	3.674118	1.061153	0.914602
H	3.645949	1.640821	-0.759967
H	-0.455116	-1.341105	0.297747
H	0.071854	-0.522718	-1.162098
H	2.243901	0.092222	2.494945
H	0.709170	-0.769102	2.542334
H	0.734272	0.970650	2.296227
H	5.135090	-1.937665	-0.578391
H	4.866668	-1.147993	0.987595
H	5.558650	-0.256141	-0.359997
H	3.490183	-1.595092	-2.460201
H	2.371458	-0.230709	-2.426963
H	4.111082	0.041238	-2.521869
H	-1.292946	0.796817	1.240161
H	-0.706129	1.670262	-0.162439
H	-2.802797	-0.547154	-0.213237
H	-2.214010	0.309957	-1.625854
H	2.470297	-3.485640	-2.068377
H	4.131850	-3.925314	1.769927
H	-2.794819	2.689845	-1.993306
H	-4.284364	0.574700	1.414262
H	4.371553	-5.453290	-2.101542
H	-4.394624	4.503737	-1.573585
H	-5.887838	2.383663	1.842328

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	1.734585
O2	C7	1.409296
O2	C9	1.407741
O3	C15	1.215705
N4	C7	1.494831
N4	C8	1.488445
N4	C15	1.334151
N5	C15	1.427197
N5	C18	1.373256
N5	C19	1.357228
N6	C22	1.370275
N6	C19	1.302651
C7	C11	1.526703
C7	C10	1.526228
C8	C9	1.527477
C8	C13	1.525374
C8	C12	1.521876
C9	H26	1.097753
C9	H27	1.089748
C10	C14	1.525112
C10	H29	1.094016
C10	H28	1.091082
C11	H30	1.090208
C11	H32	1.089595
C11	H31	1.085556
C12	H35	1.091437
C12	H34	1.090286
C12	H33	1.088347
C13	H38	1.090696
C13	H37	1.090000
C13	H36	1.087444
C14	C16	1.529694
C14	H39	1.092962
C14	H40	1.092661
C16	C17	1.501377
C16	H41	1.092981
C16	H42	1.092979
C17	C20	1.392706
C17	C21	1.392458
C18	C22	1.360178
C18	H43	1.075992
C19	H44	1.078693
C20	C23	1.386977
C20	H45	1.083366
C21	C24	1.387294
C21	H46	1.083343
C22	H47	1.077878
C23	C25	1.385724
C23	H48	1.081551
C24	C25	1.385551
C24	H49	1.081512

Solvation input


CPCM Dielectric	-0.03845932Eh
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	-1513.51285396	Eh
Nuclear Repulsion	2303.48544309	Eh
Electronic Energy	-3816.99829705	Eh
One Electron Energy	-6643.75023888	Eh
Two Electron Energy	2826.75194183	Eh
Potential Energy	-3021.67476837	Eh
Kinetic Energy	1508.16191441	Eh
Virial Ratio	2.00354799
Dispersion correction	-0.027056389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.92553	-28.76095	1.16458
y	-10.60861	12.05506	1.44645
z	-4.81650	3.67831	-1.13819
μ [Debye]			5.53619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51285396	Eh
Final Single Point Energy	-1513.53991034
CPCM Dielectric	-0.03845932	Eh
Nuclear Repulsion	2303.48544309	Eh
Dispersion correction	-0.027056389	Eh

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