ipconazole_RRR_CONF203_gas

Title:	ipconazole_RRR_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208469
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_CONF203_gas
Cl	5.812738	1.966368	-0.556120
O	-2.404472	-1.386769	-1.293373
N	-2.405566	1.340710	-0.039260
N	-2.518195	1.464350	-1.364746
N	-1.904565	3.415383	-0.461294
C	-1.831456	-1.065148	-0.050954
C	-1.767164	-2.354854	0.786785
C	-0.329587	-0.747131	-0.261125
C	-0.636382	-3.148609	0.104712
C	0.233357	-2.122028	-0.647102
C	-3.020139	-3.201407	1.074304
C	-2.629747	0.064288	0.611661
C	0.392738	-0.165044	0.966735
C	-3.950496	-2.567926	2.107673
C	-3.824075	-3.664298	-0.138237
C	1.754256	0.366079	0.615127
C	-2.039369	2.515960	0.483231
C	2.914905	-0.332817	0.924286
C	1.879564	1.577704	-0.061256
C	4.166048	0.149126	0.568076
C	3.119236	2.075832	-0.423067
C	-2.206651	2.722812	-1.574003
C	4.259872	1.353377	-0.107195
H	-1.397514	-2.048571	1.774002
H	-0.214516	-0.033251	-1.082589
H	-1.043559	-3.884476	-0.589220
H	-0.067866	-3.710030	0.848135
H	1.293048	-2.207177	-0.403126
H	0.153398	-2.271105	-1.722526
H	-2.615341	-4.105334	1.547259
H	-2.365197	0.186897	1.661765
H	-3.695019	-0.163916	0.566970
H	0.487192	-0.923098	1.748949
H	-0.185501	0.651650	1.405124
H	-2.453187	-0.575336	-1.818108
H	-4.686498	-3.294298	2.455545
H	-3.405950	-2.212093	2.984990
H	-4.513480	-1.728289	1.697719
H	-3.197208	-4.098322	-0.915741
H	-4.384828	-2.849828	-0.592177
H	-4.539252	-4.429333	0.170094
H	-1.886860	2.671138	1.540591
H	2.848091	-1.272509	1.459493
H	0.993347	2.152918	-0.306774
H	5.059038	-0.407715	0.816108
H	3.199295	3.020065	-0.943712
H	-2.201482	3.151473	-2.563658

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	1.728781
O2	C6	1.405487
O2	H35	0.967545
N3	C12	1.450244
N3	C17	1.337277
N3	N4	1.335996
N4	C22	1.313231
N5	C22	1.345003
N5	C17	1.311206
C6	C8	1.549489
C6	C7	1.539247
C6	C12	1.533608
C7	C9	1.540759
C7	C11	1.539242
C7	H24	1.097747
C8	C13	1.538902
C8	C10	1.535000
C8	H25	1.094381
C9	C10	1.541278
C9	H27	1.091367
C9	H26	1.090337
C10	H28	1.090743
C10	H29	1.088648
C11	C14	1.527977
C11	C15	1.526708
C11	H30	1.097557
C12	H32	1.090357
C12	H31	1.089834
C13	C16	1.503147
C13	H33	1.093355
C13	H34	1.092490
C14	H37	1.092169
C14	H36	1.091023
C14	H38	1.090873
C15	H41	1.091707
C15	H39	1.088968
C15	H40	1.088056
C16	C19	1.393281
C16	C18	1.389655
C17	H42	1.079513
C18	C20	1.387268
C18	H43	1.083481
C19	C21	1.384133
C19	H44	1.084680
C20	C23	1.383840
C20	H45	1.081214
C21	C23	1.386639
C21	H46	1.081229
C22	H47	1.078515

Total SCF energy

	Value	Units
Total Energy	-1400.13881270	Eh
Nuclear Repulsion	2133.00313957	Eh
Electronic Energy	-3533.14195227	Eh
One Electron Energy	-6149.90488175	Eh
Two Electron Energy	2616.76292947	Eh
Potential Energy	-2795.38945767	Eh
Kinetic Energy	1395.25064497	Eh
Virial Ratio	2.00350343
Dispersion correction	-0.027698688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.95733	34.31088	-0.64645
y	-29.46907	28.83293	-0.63615
z	9.65767	-8.65512	1.00255
μ [Debye]			3.43631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1388127	Eh
Final Single Point Energy	-1400.16651139
Nuclear Repulsion	2133.00313957	Eh
Dispersion correction	-0.027698688	Eh

Report data

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