ipconazole_RRR_CONF44_gas

Title:	ipconazole_RRR_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208457
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRR_CONF44_gas
Cl	3.943474	3.283228	1.252411
O	-2.583310	-0.911546	-1.382419
N	-0.991551	1.186153	-0.034827
N	-1.369556	1.563643	-1.260546
N	-0.233629	3.211861	-0.268336
C	-1.532780	-1.208003	-0.494218
C	-1.889126	-2.575787	0.132619
C	-0.260988	-1.540742	-1.315683
C	-1.753294	-3.501067	-1.086182
C	-0.650123	-2.886191	-1.965649
C	-3.223157	-2.664102	0.900218
C	-1.403572	-0.083899	0.535624
C	1.047786	-1.690821	-0.523390
C	-3.844824	-4.059717	0.834266
C	-3.056223	-2.296802	2.375958
C	1.736383	-0.430856	-0.073888
C	-0.319747	2.186280	0.543891
C	2.107889	-0.252125	1.254172
C	2.077269	0.567224	-0.984242
C	2.790632	0.881837	1.671918
C	2.749863	1.708759	-0.586030
C	-0.887404	2.780788	-1.359950
C	3.106001	1.860495	0.745510
H	-1.090319	-2.835880	0.839558
H	-0.111814	-0.777004	-2.084062
H	-2.691657	-3.536253	-1.638310
H	-1.523762	-4.523900	-0.786479
H	0.217595	-3.543450	-2.044529
H	-1.013275	-2.731724	-2.980561
H	-3.929746	-1.967755	0.438379
H	-0.686639	-0.336995	1.316816
H	-2.376337	0.062403	1.009675
H	1.747974	-2.231433	-1.167985
H	0.896110	-2.346206	0.338993
H	-2.393002	-0.045783	-1.773811
H	-4.766175	-4.091196	1.418143
H	-4.098951	-4.356993	-0.181769
H	-3.174056	-4.817126	1.246937
H	-2.645411	-1.300868	2.536510
H	-2.390154	-3.004983	2.875197
H	-4.014239	-2.331707	2.896672
H	0.099476	2.118162	1.535532
H	1.871649	-1.019693	1.982503
H	1.808582	0.460084	-2.027988
H	3.077517	0.999303	2.708120
H	2.988829	2.481788	-1.302509
H	-1.018059	3.373778	-2.251511

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	C23	1.726985
O2	C6	1.407267
O2	H35	0.968995
N3	C12	1.451967
N3	N4	1.337076
N3	C17	1.336596
N4	C22	1.312933
N5	C22	1.343453
N5	C17	1.311086
C6	C8	1.550153
C6	C7	1.546202
C6	C12	1.529993
C7	C11	1.541638
C7	C9	1.536252
C7	H24	1.097954
C8	C10	1.544058
C8	C13	1.537251
C8	H25	1.093597
C9	C10	1.539000
C9	H27	1.090273
C9	H26	1.089316
C10	H28	1.091396
C10	H29	1.088938
C11	C15	1.529897
C11	C14	1.529235
C11	H30	1.094286
C12	H32	1.091971
C12	H31	1.090097
C13	C16	1.504570
C13	H33	1.094544
C13	H34	1.093727
C14	H38	1.092655
C14	H36	1.091234
C14	H37	1.088706
C15	H40	1.092890
C15	H41	1.090943
C15	H39	1.089233
C16	C19	1.393238
C16	C18	1.390577
C17	H42	1.078768
C18	C20	1.387991
C18	H43	1.084175
C19	C21	1.383495
C19	H44	1.083087
C20	C23	1.384002
C20	H45	1.081580
C21	C23	1.386671
C21	H46	1.080750
C22	H47	1.078698

Total SCF energy

	Value	Units
Total Energy	-1400.13751163	Eh
Nuclear Repulsion	2214.64534034	Eh
Electronic Energy	-3614.78285197	Eh
One Electron Energy	-6313.46863318	Eh
Two Electron Energy	2698.68578121	Eh
Potential Energy	-2795.39252658	Eh
Kinetic Energy	1395.25501495	Eh
Virial Ratio	2.00349936
Dispersion correction	-0.030227796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.88903	28.86720	-0.02182
y	-37.81927	36.72778	-1.09149
z	0.34234	0.01871	0.36105
μ [Debye]			2.92272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13751163	Eh
Final Single Point Energy	-1400.16773943
Nuclear Repulsion	2214.64534034	Eh
Dispersion correction	-0.030227796	Eh

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