Ipconazole_0a

Title:	Ipconazole_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285292
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_0a
C	-4.126940	-2.743794	0.319492
C	-3.607835	-1.826104	-0.786911
C	-4.632677	-0.729162	-1.083346
C	-2.144376	-1.386757	-0.568058
C	-1.528300	-0.546741	-1.693116
C	-0.264063	0.111105	-1.099751
C	-0.203408	-0.290054	0.386350
C	-1.657526	-0.711683	0.738736
C	-2.478059	0.484118	1.273802
N	-2.310648	1.762328	0.574141
C	-3.004928	2.249357	-0.427074
N	-2.480293	3.442327	-0.713173
C	-1.455020	3.641206	0.165469
N	-1.343149	2.625530	0.960303
O	-1.749132	-1.555768	1.867040
C	0.809568	-1.414809	0.653640
C	2.225973	-0.976678	0.383027
C	2.863511	-0.088546	1.245302
C	4.151029	0.352846	0.997842
C	4.819281	-0.098809	-0.130581
C	4.213623	-0.991794	-0.996899
C	2.922422	-1.423819	-0.732795
Cl	6.425531	0.453049	-0.450835
H	-5.098283	-3.155846	0.045471
H	-4.242614	-2.220206	1.269153
H	-3.454677	-3.586851	0.488057
H	-3.559895	-2.430174	-1.699192
H	-4.873002	-0.122206	-0.206640
H	-5.572309	-1.184815	-1.395070
H	-4.321207	-0.079894	-1.904581
H	-1.585929	-2.331497	-0.562266
H	-2.228671	0.209008	-2.054136
H	-1.301727	-1.167205	-2.559048
H	-0.293347	1.196401	-1.216597
H	0.638796	-0.204945	-1.618911
H	0.098565	0.554869	1.007582
H	-2.144796	0.671156	2.291390
H	-3.538928	0.254801	1.296287
H	-3.837819	1.772333	-0.916456
H	-0.836570	4.522826	0.191470
H	-1.520615	-2.453395	1.624530
H	0.582949	-2.287774	0.035006
H	0.721872	-1.725417	1.695854
H	2.351895	0.258737	2.136207
H	4.642103	1.036651	1.676669
H	4.748880	-1.348389	-1.866198
H	2.457801	-2.132230	-1.409385
H	-2.796417	4.071568	-1.434424

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	1.528317
C1	H26	1.091374
C1	H25	1.090587
C1	H24	1.090129
C2	C4	1.543579
C2	C3	1.530182
C2	H27	1.095197
C3	H28	1.093053
C3	H30	1.092241
C3	H29	1.089816
C4	C8	1.549341
C4	C5	1.533275
C4	H31	1.097465
C5	C6	1.543742
C5	H32	1.091793
C5	H33	1.089105
C6	C7	1.540488
C6	H34	1.091961
C6	H35	1.088379
C7	C8	1.554479
C7	C16	1.537088
C7	H36	1.091335
C8	C9	1.545804
C8	O15	1.412070
C9	N10	1.466756
C9	H37	1.086983
C9	H38	1.085603
N10	N14	1.352883
N10	C11	1.312118
C11	N12	1.334268
C11	H39	1.077383
N12	C13	1.364826
N12	H48	1.008009
C13	N14	1.294556
C13	H40	1.077223
O15	H41	0.957479
C16	C17	1.507114
C16	H42	1.093678
C16	H43	1.091044
C17	C18	1.392391
C17	C22	1.389257
C18	C19	1.383389
C18	H44	1.084467
C19	C20	1.387044
C19	H45	1.081457
C20	Cl23	1.728337
C20	C21	1.383745
C21	C22	1.386938
C21	H46	1.081361
C22	H47	1.084201

Total SCF energy

	Value	Units
Total Energy	-1400.49919397	Eh
Nuclear Repulsion	2132.22997795	Eh
Electronic Energy	-3532.72917192	Eh
One Electron Energy	-6127.41190206	Eh
Two Electron Energy	2594.68273014	Eh
Potential Energy	-2795.26808537	Eh
Kinetic Energy	1394.76889140	Eh
Virial Ratio	2.00410842
Dispersion correction	-0.028582845	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-44.22725	39.02251	-5.20474
y	-12.53725	15.71134	3.17409
z	-4.39754	3.20529	-1.19225
μ [Debye]			15.78898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.49919397	Eh
Final Single Point Energy	-1400.53053416
Nuclear Repulsion	2132.22997795	Eh
Zero point vibrational energy	0.41658285	Eh
Dispersion correction	-0.028582845	Eh


Total enthalpy	-1400.0914429	Eh
Final Gibbs free energy	-1400.16172295	Eh

Report data

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