ipconazole_RRS_CONF37_gas

Title:	ipconazole_RRS_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208341
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_RRS_CONF37_gas
Cl	5.157852	3.785340	-0.065731
O	-1.727684	-1.217019	1.728774
N	-1.184459	-2.803268	-0.576570
N	-0.235552	-3.014071	-1.493500
N	-0.269396	-4.696697	-0.015449
C	-1.783546	-0.591829	0.469257
C	-2.909450	0.470441	0.453699
C	-0.553531	0.302835	0.208892
C	-2.523919	1.387765	-0.721722
C	-1.003263	1.235251	-0.914062
C	-4.373461	0.016780	0.416999
C	-2.051052	-1.646816	-0.624379
C	0.798491	-0.367786	-0.034611
C	-4.751135	-0.914963	1.566076
C	-5.291809	1.238996	0.434434
C	1.909159	0.645996	-0.043838
C	-1.196259	-3.824701	0.293904
C	2.466222	1.090759	-1.237352
C	2.385096	1.194374	1.143711
C	3.462243	2.055319	-1.254885
C	3.381031	2.156540	1.147789
C	0.290600	-4.153921	-1.114726
C	3.914190	2.584451	-0.057994
H	-2.774155	1.030291	1.388218
H	-0.459000	0.904438	1.122899
H	-2.805573	2.421219	-0.523148
H	-3.062788	1.095694	-1.627336
H	-0.771467	0.799011	-1.889737
H	-0.476380	2.188030	-0.875975
H	-4.557920	-0.506340	-0.530113
H	-1.954810	-1.226493	-1.624417
H	-3.074803	-2.008497	-0.526449
H	0.790217	-0.913039	-0.978830
H	1.007885	-1.112507	0.743014
H	-0.841234	-1.562641	1.868180
H	-5.815064	-1.153591	1.525237
H	-4.203341	-1.855522	1.554388
H	-4.554675	-0.443879	2.530637
H	-6.339550	0.936463	0.417031
H	-5.129186	1.894349	-0.421008
H	-5.136575	1.828994	1.340755
H	-1.895558	-3.896963	1.112172
H	2.119594	0.675609	-2.175894
H	1.975129	0.861012	2.090251
H	3.885274	2.389344	-2.192225
H	3.743378	2.568159	2.079653
H	1.103629	-4.612463	-1.655329

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	1.728840
O2	C6	1.407255
O2	H35	0.961604
N3	C12	1.445908
N3	C17	1.342084
N3	N4	1.336272
N4	C22	1.311321
N5	C22	1.347817
N5	C17	1.309638
C6	C7	1.548005
C6	C8	1.543098
C6	C12	1.542918
C7	C9	1.540043
C7	C11	1.533129
C7	H24	1.097753
C8	C13	1.528722
C8	C10	1.527313
C8	H25	1.098304
C9	C10	1.540341
C9	H27	1.093536
C9	H26	1.089398
C10	H28	1.093607
C10	H29	1.089424
C11	C15	1.528882
C11	C14	1.526814
C11	H30	1.097589
C12	H32	1.090170
C12	H31	1.089041
C13	C16	1.503803
C13	H34	1.096885
C13	H33	1.090376
C14	H38	1.091281
C14	H36	1.091126
C14	H37	1.088516
C15	H41	1.092526
C15	H39	1.090683
C15	H40	1.089823
C16	C19	1.391944
C16	C18	1.390183
C17	H42	1.078797
C18	C20	1.386629
C18	H43	1.083218
C19	C21	1.384798
C19	H44	1.084039
C20	C23	1.384480
C20	H45	1.081265
C21	C23	1.386102
C21	H46	1.081247
C22	H47	1.078670

Total SCF energy

	Value	Units
Total Energy	-1400.13849737	Eh
Nuclear Repulsion	2102.19754687	Eh
Electronic Energy	-3502.33604424	Eh
One Electron Energy	-6088.07820843	Eh
Two Electron Energy	2585.74216419	Eh
Potential Energy	-2795.38425820	Eh
Kinetic Energy	1395.24576083	Eh
Virial Ratio	2.00350672
Dispersion correction	-0.026832330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.63033	42.54690	-1.08343
y	-5.02372	5.57908	0.55536
z	2.65454	-2.71389	-0.05936
μ [Debye]			3.09825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13849737	Eh
Final Single Point Energy	-1400.1653297
Nuclear Repulsion	2102.19754687	Eh
Dispersion correction	-0.026832330	Eh

Report data

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