ipconazole_RSR_CONF161_water

Title:	ipconazole_RSR_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436504
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_CONF161_water
Cl	4.983854	3.497245	-0.247004
O	-2.100417	-1.547221	1.210171
N	-0.635848	-2.859919	-0.970383
N	0.512337	-2.549625	-1.579650
N	0.820034	-4.267156	-0.170891
C	-1.961855	-0.950712	-0.062117
C	-3.245360	-0.127095	-0.405600
C	-0.776109	0.059003	-0.135822
C	-2.721875	1.257202	-0.822143
C	-1.420834	1.438798	-0.056236
C	-4.337783	-0.084991	0.680810
C	-1.830649	-2.056600	-1.122316
C	0.337987	-0.161153	0.890503
C	-4.012256	0.773674	1.899434
C	-5.653038	0.386708	0.063289
C	1.509416	0.743714	0.631129
C	-0.433513	-3.878779	-0.133038
C	1.730016	1.881850	1.399884
C	2.389844	0.474969	-0.415191
C	2.794286	2.734354	1.139099
C	3.458047	1.312873	-0.692227
C	1.349541	-3.416478	-1.068344
C	3.650053	2.440922	0.090963
H	-3.722663	-0.598879	-1.271191
H	-0.331300	-0.034724	-1.131981
H	-3.442796	2.056270	-0.640237
H	-2.513441	1.266956	-1.895170
H	-0.786226	2.217835	-0.481100
H	-1.613675	1.712429	0.984471
H	-4.502339	-1.110002	1.024708
H	-1.812961	-1.629921	-2.123848
H	-2.689610	-2.726364	-1.063881
H	0.693509	-1.196887	0.867149
H	-0.041425	0.022313	1.898603
H	-1.248502	-1.883828	1.507265
H	-4.814604	0.697002	2.636049
H	-3.089408	0.472825	2.391445
H	-3.924828	1.830405	1.637733
H	-5.956033	-0.246453	-0.772775
H	-5.584883	1.412045	-0.307466
H	-6.458180	0.364221	0.800070
H	-1.220517	-4.321983	0.456378
H	1.063189	2.113652	2.221284
H	2.240733	-0.406012	-1.028214
H	2.949538	3.613493	1.749487
H	4.131594	1.085614	-1.507228
H	2.386106	-3.441738	-1.365711

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	1.734666
O2	C6	1.411998
O2	H35	0.962979
N3	C17	1.334227
N3	N4	1.336345
N3	C12	1.447741
N4	C22	1.309114
N5	C17	1.312878
N5	C22	1.345159
C6	C7	1.563237
C6	C12	1.537604
C6	C8	1.559151
C7	C11	1.541249
C7	H24	1.095284
C7	C9	1.537473
C8	C13	1.530693
C8	H25	1.094976
C8	C10	1.525070
C9	C10	1.520624
C9	H27	1.093127
C9	H26	1.091479
C10	H29	1.093221
C10	H28	1.090933
C11	H30	1.093614
C11	C15	1.527654
C11	C14	1.525883
C12	H32	1.090785
C12	H31	1.088776
C13	H33	1.095302
C13	H34	1.092648
C13	C16	1.502766
C14	H38	1.092159
C14	H36	1.091899
C14	H37	1.088225
C15	H41	1.091607
C15	H40	1.092438
C15	H39	1.091651
C16	C18	1.391044
C16	C19	1.393615
C17	H42	1.078525
C18	C20	1.388324
C18	H43	1.083092
C19	C21	1.385601
C19	H44	1.083586
C20	C23	1.384568
C20	H45	1.081463
C21	C23	1.386632
C21	H46	1.081452
C22	H47	1.078671

Solvation input


CPCM Dielectric	-0.02806426Eh
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	-1400.15658210	Eh
Nuclear Repulsion	2128.14133346	Eh
Electronic Energy	-3528.29791557	Eh
One Electron Energy	-6140.16809375	Eh
Two Electron Energy	2611.87017819	Eh
Potential Energy	-2795.41949747	Eh
Kinetic Energy	1395.26291537	Eh
Virial Ratio	2.00350734
Dispersion correction	-0.027740683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.64430	42.73401	-1.91029
y	-3.51307	3.49740	-0.01567
z	4.65451	-4.74897	-0.09446
μ [Debye]			4.86167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1565821	Eh
Final Single Point Energy	-1400.18432278
CPCM Dielectric	-0.02806426	Eh
Nuclear Repulsion	2128.14133346	Eh
Dispersion correction	-0.027740683	Eh

Report data

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