ipconazole_RRS_CONF30_gas

Title:	ipconazole_RRS_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436640
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_RRS_CONF30_gas
Cl	5.170574	3.689518	-0.160542
O	-1.692433	-1.181155	1.812644
N	-1.138117	-2.733916	-0.661054
N	-0.640778	-3.373731	0.400531
N	0.267955	-4.179933	-1.475501
C	-1.788991	-0.620749	0.533835
C	-2.895720	0.463160	0.515193
C	-0.553261	0.240583	0.180122
C	-2.529991	1.352442	-0.689323
C	-1.029896	1.130066	-0.963042
C	-4.364935	0.023409	0.518672
C	-2.136890	-1.696269	-0.511639
C	0.792778	-0.443871	-0.055413
C	-4.736691	-0.862264	1.705659
C	-5.273605	1.253162	0.505574
C	1.909354	0.563125	-0.089844
C	-0.586915	-3.231744	-1.772588
C	2.446641	1.010254	-1.291365
C	2.409027	1.105492	1.090893
C	3.446924	1.970105	-1.324327
C	3.408775	2.063554	1.079722
C	0.202332	-4.227913	-0.133953
C	3.922288	2.493191	-0.133995
H	-2.733130	1.038847	1.435508
H	-0.426384	0.876922	1.065074
H	-2.750691	2.399625	-0.484794
H	-3.132048	1.084532	-1.562374
H	-0.874343	0.634491	-1.926910
H	-0.468353	2.062718	-1.011350
H	-4.567171	-0.532698	-0.406619
H	-2.281323	-1.253017	-1.497565
H	-3.076374	-2.176157	-0.231800
H	0.791046	-1.000090	-0.995199
H	0.985216	-1.167023	0.740886
H	-1.195783	-2.010099	1.755361
H	-4.184291	-1.798813	1.732886
H	-4.537548	-0.350668	2.648711
H	-5.800788	-1.102903	1.677738
H	-6.323777	0.958137	0.509843
H	-5.116290	1.880882	-0.371487
H	-5.103679	1.869828	1.391223
H	-0.833122	-2.877466	-2.761996
H	2.081769	0.600795	-2.225756
H	2.012303	0.769801	2.042086
H	3.854686	2.305391	-2.267988
H	3.789218	2.470776	2.006334
H	0.784745	-4.906596	0.468818

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	1.729197
O2	C6	1.399547
O2	H35	0.968034
N3	C12	1.447958
N3	C17	1.336849
N3	N4	1.335542
N4	C22	1.313824
N5	C22	1.344009
N5	C17	1.310773
C6	C12	1.539738
C6	C7	1.549211
C6	C8	1.547267
C7	C11	1.533619
C7	H24	1.097648
C7	C9	1.541246
C8	C13	1.528324
C8	H25	1.097345
C8	C10	1.524856
C9	H26	1.089556
C9	C10	1.540993
C9	H27	1.093831
C10	H28	1.094912
C10	H29	1.089727
C11	C15	1.529099
C11	H30	1.098325
C11	C14	1.526944
C12	H31	1.090589
C12	H32	1.091436
C13	C16	1.503984
C13	H34	1.092737
C13	H33	1.092053
C14	H37	1.091208
C14	H36	1.087663
C14	H38	1.091324
C15	H41	1.092486
C15	H39	1.090834
C15	H40	1.089962
C16	C19	1.392112
C16	C18	1.390056
C17	H42	1.079379
C18	H43	1.083455
C18	C20	1.386711
C19	C21	1.384740
C19	H44	1.083903
C20	C23	1.384370
C20	H45	1.081287
C21	C23	1.386143
C21	H46	1.081285
C22	H47	1.078494

Total SCF energy

	Value	Units
Total Energy	-1400.14287256	Eh
Nuclear Repulsion	2110.86048976	Eh
Electronic Energy	-3511.00336232	Eh
One Electron Energy	-6105.54212766	Eh
Two Electron Energy	2594.53876534	Eh
Potential Energy	-2795.39134319	Eh
Kinetic Energy	1395.24847064	Eh
Virial Ratio	2.00350791
Dispersion correction	-0.026812937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.12328	42.95939	-1.16389
y	-5.14896	5.23100	0.08204
z	2.44720	-3.05714	-0.60995
μ [Debye]			3.34651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14287256	Eh
Final Single Point Energy	-1400.16968549
Nuclear Repulsion	2110.86048976	Eh
Dispersion correction	-0.026812937	Eh

Report data

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