ipconazole_RSR_CONF126_gas

Title:	ipconazole_RSR_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208273
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_RSR_CONF126_gas
Cl	5.342108	0.874643	1.185237
O	-1.564011	1.416336	1.039346
N	-0.278980	-1.880039	-0.061838
N	-1.161670	-2.878626	-0.159735
N	0.674908	-3.350059	-1.352747
C	-1.518990	0.321251	0.146863
C	-2.945666	-0.208779	-0.147709
C	-1.034153	0.862316	-1.221284
C	-3.490297	0.827092	-1.135507
C	-2.307897	1.209325	-2.020303
C	-3.904022	-0.427669	1.037810
C	-0.524914	-0.705707	0.739241
C	-0.070655	2.056324	-1.177944
C	-5.243562	-0.959541	0.524783
C	-3.390371	-1.372079	2.125994
C	1.281963	1.783112	-0.582861
C	0.814145	-2.182842	-0.776816
C	2.253803	1.111108	-1.320463
C	1.605852	2.179977	0.711224
C	3.501200	0.824623	-0.787665
C	2.849218	1.906106	1.260152
C	-0.551364	-3.732897	-0.945662
C	3.790941	1.223097	0.507863
H	-2.838754	-1.167056	-0.667147
H	-0.522986	0.041942	-1.734283
H	-3.852659	1.699606	-0.585003
H	-4.328895	0.447838	-1.718211
H	-2.326896	0.651974	-2.957851
H	-2.336528	2.266603	-2.289542
H	-4.110486	0.549364	1.496120
H	-0.853296	-1.040762	1.720865
H	0.435756	-0.212332	0.881595
H	-0.547530	2.890726	-0.661980
H	0.070082	2.382575	-2.212736
H	-2.060258	1.162490	1.822517
H	-5.727016	-0.274311	-0.169957
H	-5.111280	-1.916292	0.015045
H	-5.935907	-1.121017	1.352042
H	-4.193621	-1.618939	2.821813
H	-2.591153	-0.940020	2.730551
H	-3.016642	-2.302876	1.698617
H	1.672872	-1.531170	-0.834054
H	2.037570	0.806468	-2.338437
H	0.868437	2.702501	1.305963
H	4.244204	0.304245	-1.376661
H	3.084682	2.223317	2.266824
H	-1.005118	-4.669974	-1.227974

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	1.728113
O2	C6	1.413423
O2	H35	0.961278
N3	C12	1.442660
N3	C17	1.340823
N3	N4	1.336376
N4	C22	1.311462
N5	C22	1.347600
N5	C17	1.308999
C6	C7	1.550196
C6	C8	1.549079
C6	C12	1.547172
C7	C11	1.540070
C7	C9	1.531469
C7	H24	1.095236
C8	C10	1.543137
C8	C13	1.534882
C8	H25	1.094291
C9	C10	1.525462
C9	H26	1.093454
C9	H27	1.089323
C10	H29	1.091396
C10	H28	1.090870
C11	C14	1.529854
C11	C15	1.529671
C11	H30	1.098758
C12	H32	1.089298
C12	H31	1.087972
C13	C16	1.502779
C13	H34	1.094094
C13	H33	1.090805
C14	H37	1.092110
C14	H38	1.090767
C14	H36	1.089005
C15	H40	1.091290
C15	H39	1.091015
C15	H41	1.090279
C16	C18	1.392882
C16	C19	1.391784
C17	H42	1.079521
C18	C20	1.386343
C18	H43	1.084358
C19	C21	1.386465
C19	H44	1.081909
C20	C23	1.386046
C20	H45	1.081557
C21	C23	1.385382
C21	H46	1.081413
C22	H47	1.078752

Total SCF energy

	Value	Units
Total Energy	-1400.13932396	Eh
Nuclear Repulsion	2176.64867454	Eh
Electronic Energy	-3576.78799850	Eh
One Electron Energy	-6237.32335840	Eh
Two Electron Energy	2660.53535990	Eh
Potential Energy	-2795.39264750	Eh
Kinetic Energy	1395.25332353	Eh
Virial Ratio	2.00350187
Dispersion correction	-0.028986638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.22262	43.15687	-1.06575
y	0.17761	0.62102	0.79863
z	-2.15104	2.42585	0.27481
μ [Debye]			3.45642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13932396	Eh
Final Single Point Energy	-1400.1683106
Nuclear Repulsion	2176.64867454	Eh
Dispersion correction	-0.028986638	Eh

Report data

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