oxpoconazole_CONF153_water

Title:	oxpoconazole_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211933
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_CONF153_water
Cl	-4.657224	1.202663	-2.678098
O	2.534672	1.549255	0.522925
O	1.808365	-2.247171	-1.628625
N	2.329375	-0.584586	-0.174317
N	0.863225	-2.320373	0.430522
N	0.216251	-3.503400	2.169694
C	2.012447	0.324177	0.979546
C	3.257991	0.089426	-1.116890
C	3.682506	1.265192	-0.242940
C	0.511378	0.508405	1.197457
C	2.735093	-0.095458	2.255129
C	4.461003	-0.762374	-1.487635
C	2.528313	0.608024	-2.355097
C	0.137353	1.768477	1.971895
C	1.706505	-1.705908	-0.545442
C	-1.354988	1.782549	2.323208
C	-2.230926	1.649847	1.109593
C	-0.487451	-2.519397	0.279929
C	1.234545	-2.947252	1.576419
C	-2.850295	0.443631	0.795082
C	-2.387697	2.717921	0.228816
C	-0.866067	-3.232441	1.373359
C	-3.599280	0.295524	-0.363962
C	-3.131840	2.591682	-0.933857
C	-3.730639	1.374749	-1.221636
H	4.541011	1.007995	0.389686
H	3.945218	2.145825	-0.827983
H	0.119430	-0.350691	1.743307
H	0.011676	0.522394	0.225439
H	3.783856	-0.332883	2.077106
H	2.272280	-0.960759	2.722427
H	2.694720	0.718194	2.979511
H	4.210253	-1.560951	-2.181698
H	4.925865	-1.200926	-0.603920
H	5.206503	-0.129619	-1.972347
H	1.688845	1.249066	-2.082069
H	3.218519	1.202126	-2.955421
H	2.155448	-0.196211	-2.983981
H	0.703262	1.835653	2.903813
H	0.379051	2.660456	1.391342
H	-1.580644	2.714165	2.846903
H	-1.570459	0.970648	3.021861
H	-1.041922	-2.118654	-0.551850
H	2.262519	-3.003091	1.896265
H	-2.743604	-0.405407	1.459596
H	-1.919723	3.670340	0.447908
H	-1.859616	-3.562680	1.629989
H	-4.069871	-0.651412	-0.591127
H	-3.242330	3.433108	-1.604212

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	1.734778
O2	C9	1.408816
O2	C7	1.407849
O3	C15	1.215165
N4	C7	1.502562
N4	C8	1.484946
N4	C15	1.335314
N5	C15	1.428704
N5	C18	1.373541
N5	C19	1.357916
N6	C22	1.370759
N6	C19	1.303149
C7	C10	1.527951
C7	C11	1.524934
C8	C13	1.527917
C8	C9	1.525263
C8	C12	1.519952
C9	H26	1.096994
C9	H27	1.089407
C10	C14	1.525592
C10	H29	1.093031
C10	H28	1.090698
C11	H32	1.090132
C11	H30	1.089939
C11	H31	1.086880
C12	H35	1.091373
C12	H34	1.090586
C12	H33	1.087347
C13	H36	1.090956
C13	H37	1.090748
C13	H38	1.086884
C14	C16	1.533199
C14	H39	1.092354
C14	H40	1.091369
C16	C17	1.502577
C16	H42	1.092578
C16	H41	1.092285
C17	C21	1.393243
C17	C20	1.391938
C18	C22	1.359180
C18	H43	1.076982
C19	H44	1.078031
C20	C23	1.387911
C20	H45	1.083433
C21	C24	1.386179
C21	H46	1.083560
C22	H47	1.077987
C23	C25	1.384769
C23	H48	1.081549
C24	C25	1.386471
C24	H49	1.081472

Solvation input


CPCM Dielectric	-0.03658822Eh
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	-1513.50993717	Eh
Nuclear Repulsion	2473.03935469	Eh
Electronic Energy	-3986.54929186	Eh
One Electron Energy	-6983.00764596	Eh
Two Electron Energy	2996.45835410	Eh
Potential Energy	-3021.67595204	Eh
Kinetic Energy	1508.16601487	Eh
Virial Ratio	2.00354332
Dispersion correction	-0.030451451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.17205	-27.34669	1.82537
y	5.56131	-3.39082	2.17048
z	12.34889	-11.44447	0.90442
μ [Debye]			7.56624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50993717	Eh
Final Single Point Energy	-1513.54038862
CPCM Dielectric	-0.03658822	Eh
Nuclear Repulsion	2473.03935469	Eh
Dispersion correction	-0.030451451	Eh

Report data

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