ipconazole_RRR_CONF6_gas

Title:	ipconazole_RRR_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436705
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_RRR_CONF6_gas
Cl	3.852172	3.379273	1.332204
O	-2.534476	-0.949813	-1.374409
N	-1.025187	1.220423	-0.046799
N	-1.410801	1.563547	-1.280304
N	-0.315256	3.258161	-0.321446
C	-1.488500	-1.199582	-0.470324
C	-1.782380	-2.533804	0.242492
C	-0.208175	-1.535459	-1.279892
C	-1.462341	-3.599570	-0.822713
C	-0.596207	-2.895037	-1.884623
C	-3.119085	-2.700611	0.986344
C	-1.387742	-0.054968	0.541811
C	1.102621	-1.662139	-0.487848
C	-4.375882	-2.752576	0.121341
C	-3.050156	-3.950654	1.864507
C	1.757134	-0.387069	-0.029118
C	-0.375837	2.246778	0.510827
C	2.074957	0.625617	-0.931501
C	2.116044	-0.205440	1.302236
C	2.714327	1.782876	-0.522904
C	2.763840	0.944673	1.730672
C	-0.958850	2.790116	-1.403715
C	3.058135	1.936870	0.811499
H	-1.017319	-2.617044	1.024929
H	-0.064489	-0.791680	-2.069454
H	-2.369951	-3.998846	-1.274609
H	-0.942504	-4.447373	-0.374748
H	0.283152	-3.479734	-2.160303
H	-1.171411	-2.743209	-2.796446
H	-3.224638	-1.843960	1.663314
H	-0.650228	-0.274270	1.313428
H	-2.356679	0.056168	1.035456
H	1.815073	-2.180750	-1.137144
H	0.968251	-2.326560	0.370329
H	-2.359576	-0.088518	-1.783527
H	-4.520109	-1.845154	-0.456137
H	-4.351988	-3.590820	-0.576855
H	-5.251781	-2.895365	0.756918
H	-2.192898	-3.928009	2.540501
H	-2.970532	-4.856281	1.259605
H	-3.948309	-4.048476	2.475902
H	0.046500	2.207841	1.502926
H	1.814972	0.517994	-1.977366
H	1.897540	-0.983479	2.024949
H	2.935841	2.566308	-1.233671
H	3.041265	1.063484	2.769251
H	-1.104615	3.361762	-2.306801

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	1.726892
O2	C6	1.404927
O2	H35	0.969431
N3	C12	1.450700
N3	N4	1.337149
N3	C17	1.336416
N4	C22	1.312997
N5	C22	1.343349
N5	C17	1.311199
C6	C7	1.540980
C6	C12	1.531245
C6	C8	1.551595
C7	H24	1.097477
C7	C9	1.540436
C7	C11	1.538805
C8	C13	1.536739
C8	H25	1.094194
C8	C10	1.537765
C9	H26	1.089673
C9	C10	1.540846
C9	H27	1.090721
C10	H28	1.091395
C10	H29	1.088730
C11	C15	1.529225
C11	C14	1.526587
C11	H30	1.096942
C12	H32	1.093104
C12	H31	1.089685
C13	H34	1.093608
C13	C16	1.504867
C13	H33	1.094591
C14	H38	1.091580
C14	H37	1.091193
C14	H36	1.085217
C15	H39	1.091958
C15	H40	1.091974
C15	H41	1.090895
C16	C19	1.390794
C16	C18	1.393140
C17	H42	1.078956
C18	C20	1.383833
C18	H43	1.083055
C19	C21	1.387789
C19	H44	1.084160
C20	H45	1.080752
C20	C23	1.386560
C21	H46	1.081539
C21	C23	1.384176
C22	H47	1.078699

Total SCF energy

	Value	Units
Total Energy	-1400.13865804	Eh
Nuclear Repulsion	2211.89667697	Eh
Electronic Energy	-3612.03533501	Eh
One Electron Energy	-6307.98260613	Eh
Two Electron Energy	2695.94727112	Eh
Potential Energy	-2795.40036999	Eh
Kinetic Energy	1395.26171195	Eh
Virial Ratio	2.00349536
Dispersion correction	-0.030329564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.88008	28.96338	0.08330
y	-38.99305	37.95775	-1.03529
z	-1.65084	2.04173	0.39089
μ [Debye]			2.82078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13865804	Eh
Final Single Point Energy	-1400.1689876
Nuclear Repulsion	2211.89667697	Eh
Dispersion correction	-0.030329564	Eh

Report data

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