ipconazole_RSS_CONF24_water

Title:	ipconazole_RSS_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207992
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF24_water
Cl	5.252560	-3.172797	0.562066
O	-1.877427	1.492774	-1.674499
N	-0.927792	2.553180	0.899167
N	-0.502530	3.382404	-0.061836
N	0.949864	3.363025	1.641429
C	-1.929644	0.758729	-0.467787
C	-3.109022	-0.230862	-0.597943
C	-0.681130	-0.158019	-0.214147
C	-2.665464	-1.451357	0.198863
C	-1.211161	-1.596714	-0.229121
C	-4.534174	0.297703	-0.363491
C	-2.102325	1.724675	0.713387
C	0.492168	0.086127	-1.163906
C	-5.006796	0.232174	1.086906
C	-5.518264	-0.469248	-1.244566
C	1.692793	-0.721824	-0.762109
C	-0.046726	2.544634	1.896753
C	1.993615	-1.934205	-1.375076
C	2.520084	-0.285017	0.270624
C	3.083361	-2.695007	-0.975113
C	3.613885	-1.028409	0.685152
C	0.622850	3.840889	0.429129
C	3.885151	-2.233383	0.055420
H	-3.063257	-0.535113	-1.651728
H	-0.320070	0.032737	0.802851
H	-3.266540	-2.336827	-0.013543
H	-2.727016	-1.269179	1.276178
H	-0.631896	-2.257222	0.416686
H	-1.166809	-2.013234	-1.240460
H	-4.563827	1.344695	-0.686796
H	-2.244069	1.178620	1.644040
H	-2.963366	2.377944	0.569115
H	0.767546	1.144449	-1.163678
H	0.202374	-0.164183	-2.186415
H	-1.295724	2.258250	-1.553926
H	-4.351479	0.749480	1.786900
H	-5.096772	-0.800862	1.428630
H	-5.993518	0.688807	1.181176
H	-5.275404	-0.361074	-2.302914
H	-6.539495	-0.111206	-1.102509
H	-5.510816	-1.536546	-1.011038
H	-0.175309	1.949496	2.786870
H	1.372220	-2.297933	-2.184141
H	2.314980	0.660310	0.760551
H	3.301049	-3.633942	-1.465629
H	4.245904	-0.668607	1.485571
H	1.227030	4.552099	-0.111471

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	1.734646
O2	C6	1.413401
O2	H35	0.968953
N3	C12	1.449297
N3	N4	1.338651
N3	C17	1.330988
N4	C22	1.310624
N5	C22	1.343489
N5	C17	1.314590
C6	C8	1.569569
C6	C7	1.545045
C6	C12	1.535592
C7	C11	1.537988
C7	C9	1.523565
C7	H24	1.097782
C8	C10	1.533297
C8	C13	1.529143
C8	H25	1.095918
C9	C10	1.522924
C9	H27	1.094342
C9	H26	1.091085
C10	H29	1.094652
C10	H28	1.090360
C11	C15	1.527397
C11	C14	1.526865
C11	H30	1.096174
C12	H32	1.090397
C12	H31	1.088293
C13	C16	1.501907
C13	H33	1.093562
C13	H34	1.091861
C14	H37	1.091803
C14	H38	1.091339
C14	H36	1.089512
C15	H41	1.092573
C15	H40	1.091461
C15	H39	1.091230
C16	C19	1.393466
C16	C18	1.391435
C17	H42	1.078439
C18	C20	1.387925
C18	H43	1.083059
C19	C21	1.385953
C19	H44	1.084315
C20	C23	1.384905
C20	H45	1.081477
C21	C23	1.386402
C21	H46	1.081469
C22	H47	1.078472

Solvation input


CPCM Dielectric	-0.02945470Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16029420	Eh
Nuclear Repulsion	2123.10178848	Eh
Electronic Energy	-3523.26208269	Eh
One Electron Energy	-6130.08115540	Eh
Two Electron Energy	2606.81907272	Eh
Potential Energy	-2795.42300320	Eh
Kinetic Energy	1395.26270900	Eh
Virial Ratio	2.00351015
Dispersion correction	-0.027399498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.28230	44.49055	-1.79175
y	3.30192	-3.64988	-0.34796
z	-3.18215	3.99364	0.81149
μ [Debye]			5.07722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1602942	Eh
CPCM Dielectric	-0.0294547	Eh
Nuclear Repulsion	2123.10178848	Eh
Dispersion correction	-0.027399498	Eh

Report data

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