ipconazole_RSR_CONF317_water

Title:	ipconazole_RSR_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436484
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_RSR_CONF317_water
Cl	4.945981	4.718909	-0.125799
O	-0.704201	-1.830355	1.295891
N	-1.568126	-3.418502	-0.990063
N	-2.561265	-3.389393	-1.885978
N	-2.982898	-4.924613	-0.306201
C	-0.721750	-1.297013	-0.008837
C	-2.084864	-0.581969	-0.282455
C	0.373974	-0.221288	-0.269303
C	-1.731246	0.881584	-0.567555
C	-0.337683	0.787500	-1.171471
C	-3.215145	-0.823609	0.730024
C	-0.495952	-2.446227	-1.004309
C	0.892088	0.416470	1.030342
C	-3.096966	-0.016936	2.020052
C	-4.565106	-0.544994	0.072039
C	1.905221	1.493138	0.765272
C	-1.841256	-4.327454	-0.055202
C	1.576144	2.840145	0.884439
C	3.200467	1.167763	0.367009
C	2.501393	3.838860	0.614077
C	4.139802	2.149023	0.091785
C	-3.378423	-4.303523	-1.431294
C	3.778547	3.481743	0.216771
H	-2.451569	-0.981505	-1.232576
H	1.233647	-0.667245	-0.781999
H	-1.704502	1.480650	0.345705
H	-2.450958	1.354928	-1.237011
H	-0.398644	0.397651	-2.191819
H	0.179966	1.745506	-1.232139
H	-3.206016	-1.885604	0.995246
H	0.437895	-2.964096	-0.772575
H	-0.411387	-2.072952	-2.023574
H	1.355978	-0.351427	1.653061
H	0.066911	0.828834	1.615024
H	0.153218	-2.243757	1.448377
H	-2.117809	-0.109717	2.487463
H	-3.285738	1.044981	1.849171
H	-3.839016	-0.356216	2.745446
H	-4.648779	0.495080	-0.251375
H	-5.386468	-0.736939	0.765092
H	-4.717906	-1.180707	-0.802362
H	-1.180574	-4.543488	0.767778
H	0.578311	3.124010	1.196120
H	3.489946	0.128075	0.271300
H	2.223614	4.879060	0.714732
H	5.140470	1.874669	-0.212799
H	-4.296654	-4.540424	-1.945078

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	1.735176
O2	H35	0.964013
O2	C6	1.409637
N3	N4	1.337848
N3	C17	1.332201
N3	C12	1.447439
N4	C22	1.307715
N5	C17	1.312610
N5	C22	1.344629
C6	C7	1.563405
C6	C8	1.557446
C6	C12	1.537089
C7	C11	1.536567
C7	C9	1.532421
C7	H24	1.093998
C8	C13	1.537613
C8	C10	1.529057
C8	H25	1.095798
C9	H26	1.092538
C9	H27	1.090968
C9	C10	1.521704
C10	H28	1.093987
C10	H29	1.090604
C11	C14	1.526060
C11	C15	1.527405
C11	H30	1.094650
C12	H31	1.092684
C12	H32	1.088755
C13	H34	1.092160
C13	H33	1.092080
C13	C16	1.501970
C14	H37	1.092018
C14	H36	1.088958
C14	H38	1.091763
C15	H39	1.092406
C15	H40	1.091696
C15	H41	1.091813
C16	C19	1.393608
C16	C18	1.391733
C17	H42	1.077250
C18	H43	1.083234
C18	C20	1.388025
C19	C21	1.385991
C19	H44	1.083471
C20	H45	1.081346
C20	C23	1.384380
C21	H46	1.081378
C21	C23	1.386459
C22	H47	1.078538

Solvation input


CPCM Dielectric	-0.03512128Eh
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	-1400.15629432	Eh
Nuclear Repulsion	2100.49257986	Eh
Electronic Energy	-3500.64887417	Eh
One Electron Energy	-6084.85367023	Eh
Two Electron Energy	2584.20479605	Eh
Potential Energy	-2795.42749112	Eh
Kinetic Energy	1395.27119680	Eh
Virial Ratio	2.00350118
Dispersion correction	-0.027544956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.47707	31.82350	1.34642
y	-11.27171	11.26069	-0.01103
z	4.08747	-3.95557	0.13190
μ [Debye]			3.43883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15629432	Eh
Final Single Point Energy	-1400.18383927
CPCM Dielectric	-0.03512128	Eh
Nuclear Repulsion	2100.49257986	Eh
Dispersion correction	-0.027544956	Eh

Report data

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