ipconazole_RSR_CONF7_gas

Title:	ipconazole_RSR_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436574
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF7_gas
Cl	4.957163	0.620878	1.491851
O	-1.186523	-0.001195	1.014958
N	-0.215751	-2.046171	-0.788771
N	0.457924	-2.046534	-1.943415
N	1.768837	-2.781262	-0.280840
C	-1.783668	-0.172706	-0.242988
C	-3.320244	0.096233	-0.118621
C	-1.262654	0.825580	-1.330748
C	-3.554190	1.398438	-0.886338
C	-2.539642	1.322953	-2.014145
C	-3.912437	0.071186	1.296117
C	-1.595323	-1.625757	-0.715269
C	-0.453146	2.006087	-0.775886
C	-5.380395	0.495153	1.261069
C	-3.805652	-1.300897	1.957860
C	0.900480	1.658463	-0.209671
C	0.584622	-2.486754	0.193870
C	1.820149	0.913641	-0.945467
C	1.277154	2.082329	1.063225
C	3.063336	0.588398	-0.429067
C	2.521418	1.774557	1.591303
C	1.640298	-2.491968	-1.589832
C	3.409387	1.022998	0.840008
H	-3.831365	-0.694888	-0.688338
H	-0.635518	0.300230	-2.055470
H	-3.361192	2.264732	-0.245248
H	-4.578552	1.493096	-1.247340
H	-2.875772	0.597730	-2.761305
H	-2.393535	2.268309	-2.540075
H	-3.366912	0.792428	1.911394
H	-2.022360	-1.763778	-1.708423
H	-2.119009	-2.299479	-0.035032
H	-1.030160	2.548701	-0.023851
H	-0.302851	2.708384	-1.601791
H	-0.229822	0.055227	0.922019
H	-5.819380	0.442324	2.258398
H	-5.512375	1.516898	0.905607
H	-5.967395	-0.160340	0.612474
H	-2.773265	-1.610240	2.106917
H	-4.313266	-2.064290	1.361592
H	-4.283231	-1.292237	2.938894
H	0.259308	-2.592092	1.217468
H	1.566128	0.566378	-1.938599
H	0.581572	2.659227	1.660526
H	3.756994	-0.004497	-1.008315
H	2.794156	2.111051	2.581983
H	2.435304	-2.623684	-2.307236

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	1.726908
O2	H35	0.962859
O2	C6	1.403006
N3	C17	1.341750
N3	N4	1.336802
N3	C12	1.444081
N4	C22	1.312037
N5	C17	1.309370
N5	C22	1.346727
C6	C7	1.564884
C6	C12	1.539442
C6	C8	1.565648
C7	C9	1.529659
C7	H24	1.100770
C7	C11	1.533885
C8	C10	1.531375
C8	C13	1.535178
C8	H25	1.092938
C9	H26	1.094856
C9	C10	1.518866
C9	H27	1.090229
C10	H29	1.091626
C10	H28	1.094157
C11	C15	1.527062
C11	C14	1.528358
C11	H30	1.093779
C12	H31	1.089846
C12	H32	1.091270
C13	H34	1.094499
C13	H33	1.092214
C13	C16	1.507894
C14	H37	1.089832
C14	H36	1.090946
C14	H38	1.093122
C15	H39	1.087995
C15	H41	1.091139
C15	H40	1.093607
C16	C18	1.393537
C16	C19	1.393488
C17	H42	1.079203
C18	C20	1.384906
C18	H43	1.082326
C19	C21	1.386284
C19	H44	1.083242
C20	C23	1.385345
C20	H45	1.080840
C21	C23	1.384837
C21	H46	1.081231
C22	H47	1.078912

Total SCF energy

	Value	Units
Total Energy	-1400.14035755	Eh
Nuclear Repulsion	2202.06168002	Eh
Electronic Energy	-3602.20203757	Eh
One Electron Energy	-6288.22171332	Eh
Two Electron Energy	2686.01967575	Eh
Potential Energy	-2795.39254708	Eh
Kinetic Energy	1395.25218953	Eh
Virial Ratio	2.00350343
Dispersion correction	-0.029649020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.43589	45.98058	-1.45531
y	3.69672	-3.09075	0.60597
z	-2.63316	2.34385	-0.28931
μ [Debye]			4.07388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14035755	Eh
Final Single Point Energy	-1400.17000657
Nuclear Repulsion	2202.06168002	Eh
Dispersion correction	-0.029649020	Eh

Report data

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