Ipconazole_0d

Title:	Ipconazole_0d
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285289
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H25ClN3O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

48
Ipconazole_0d
C	4.083585	-0.819277	2.145944
C	4.382971	-0.290634	0.742284
C	4.821827	-1.423706	-0.186990
C	3.289896	0.656059	0.205688
C	3.540919	1.246243	-1.178302
C	2.303283	2.101946	-1.399459
C	1.134262	1.288084	-0.811592
C	1.796798	0.242304	0.156315
C	1.620041	-1.183304	-0.382616
N	0.208837	-1.555282	-0.519952
C	-0.716517	-1.594762	0.412812
N	-1.832944	-2.014839	-0.180263
C	-1.537127	-2.198004	-1.497136
N	-0.290128	-1.927396	-1.721850
O	1.183569	0.277574	1.442921
C	0.080413	2.206462	-0.179659
C	-1.283718	1.597421	0.020097
C	-1.796556	1.347651	1.289413
C	-3.055850	0.791210	1.463296
C	-3.819730	0.482137	0.348898
C	-3.350030	0.754088	-0.927315
C	-2.087804	1.304295	-1.080135
Cl	-5.360094	-0.286263	0.547911
H	4.949832	-1.341045	2.551857
H	3.257432	-1.536106	2.157562
H	3.851071	-0.009549	2.844223
H	5.253905	0.364607	0.842443
H	4.087906	-2.226727	-0.265520
H	5.735466	-1.876357	0.198589
H	5.041482	-1.068246	-1.193196
H	3.278827	1.510231	0.896256
H	3.610377	0.461662	-1.936240
H	4.469843	1.814049	-1.220714
H	2.130759	2.361376	-2.442993
H	2.408655	3.039766	-0.848475
H	0.656335	0.741472	-1.629297
H	2.078406	-1.906109	0.287248
H	2.045641	-1.302303	-1.375476
H	-0.583684	-1.319436	1.443834
H	-2.246252	-2.521682	-2.239787
H	1.861788	0.198290	2.114642
H	-0.028495	3.066700	-0.844576
H	0.457298	2.592347	0.767279
H	-1.198846	1.589105	2.159144
H	-3.446973	0.606632	2.455173
H	-3.970940	0.543957	-1.788341
H	-1.730546	1.525077	-2.079783
H	-2.740964	-2.081787	0.255115

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.529496
C1	H26	1.094219
C1	H25	1.093850
C1	H24	1.089675
C2	C4	1.542393
C2	C3	1.529705
C2	H27	1.094486
C3	H28	1.090711
C3	H29	1.090092
C3	H30	1.089519
C4	C8	1.550152
C4	C5	1.525371
C4	H31	1.098461
C5	C6	1.520816
C5	H32	1.093097
C5	H33	1.089542
C6	C7	1.540964
C6	H35	1.092791
C6	H34	1.089051
C7	C8	1.571450
C7	C16	1.534065
C7	H36	1.093545
C8	C9	1.534291
C8	O15	1.425710
C9	N10	1.465853
C9	H37	1.086859
C9	H38	1.086769
N10	N14	1.353512
N10	C11	1.314491
C11	N12	1.332146
C11	H39	1.075386
N12	C13	1.362062
N12	H48	1.009226
C13	N14	1.295659
C13	H40	1.076641
O15	H41	0.957850
C16	C17	1.507212
C16	H42	1.092696
C16	H43	1.089789
C17	C22	1.393911
C17	C18	1.391600
C18	C19	1.387690
C18	H44	1.082585
C19	C20	1.385973
C19	H45	1.082066
C20	Cl23	1.732849
C20	C21	1.386829
C21	C22	1.385387
C21	H46	1.082151
C22	H47	1.084285

Total SCF energy

	Value	Units
Total Energy	-1400.52124460	Eh
Nuclear Repulsion	2238.55867803	Eh
Electronic Energy	-3639.07992264	Eh
One Electron Energy	-6338.70972689	Eh
Two Electron Energy	2699.62980426	Eh
Potential Energy	-2795.31705759	Eh
Kinetic Energy	1394.79581298	Eh
Virial Ratio	2.00410485
Dispersion correction	-0.032122483	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	47.00535	-46.28827	0.71708
y	3.46984	-5.10074	-1.63090
z	0.35324	-0.24378	0.10947
μ [Debye]			4.53697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.5212446	Eh
Final Single Point Energy	-1400.55627506
Nuclear Repulsion	2238.55867803	Eh
Zero point vibrational energy	0.41699701	Eh
Dispersion correction	-0.032122483	Eh


Total enthalpy	-1400.11699303	Eh
Final Gibbs free energy	-1400.18617546	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License