ipconazole_RSR_CONF11_octanol

Title:	ipconazole_RSR_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208208
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF11_octanol
Cl	5.210470	0.501777	0.691151
O	-1.412195	-0.312783	1.327228
N	0.041504	-1.914456	-0.690784
N	0.816700	-1.842409	0.396138
N	2.054004	-2.305623	-1.403461
C	-1.861927	-0.435318	0.001995
C	-3.420848	-0.489960	-0.037004
C	-1.436792	0.751215	-0.932408
C	-3.777712	0.231882	-1.340475
C	-2.742375	1.337441	-1.483818
C	-4.153388	0.017565	1.218668
C	-1.392826	-1.781170	-0.584052
C	-0.579907	1.844097	-0.287688
C	-4.050504	1.512934	1.496581
C	-5.623251	-0.393526	1.156990
C	0.856572	1.487091	-0.026818
C	0.794697	-2.190724	-1.756216
C	1.722422	1.239435	-1.090186
C	1.373867	1.429858	1.263671
C	3.057974	0.939143	-0.881209
C	2.709927	1.136036	1.495193
C	2.015359	-2.076554	-0.078303
C	3.541561	0.890705	0.416550
H	-3.719245	-1.541706	-0.119659
H	-0.869361	0.342461	-1.775610
H	-4.802315	0.607909	-1.356728
H	-3.697304	-0.463354	-2.181024
H	-2.629994	1.680373	-2.514009
H	-3.036025	2.210464	-0.896658
H	-3.713719	-0.506063	2.071953
H	-1.802587	-1.924524	-1.583592
H	-1.760873	-2.597067	0.041920
H	-1.049046	2.190063	0.634669
H	-0.595111	2.701085	-0.968538
H	-0.493065	-0.615779	1.378484
H	-3.019129	1.855761	1.573264
H	-4.549402	2.109046	0.729378
H	-4.536515	1.751029	2.445435
H	-5.735680	-1.472342	1.029457
H	-6.151753	0.090887	0.332681
H	-6.144541	-0.118843	2.076148
H	0.388266	-2.304548	-2.749022
H	1.354948	1.288798	-2.108684
H	0.727770	1.624562	2.111176
H	3.711934	0.747141	-1.721150
H	3.092126	1.097742	2.506624
H	2.888112	-2.086586	0.555145

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	1.735491
O2	C6	1.404819
O2	H35	0.969141
N3	C12	1.444458
N3	N4	1.336981
N3	C17	1.333705
N4	C22	1.310230
N5	C22	1.345366
N5	C17	1.312818
C6	C8	1.568984
C6	C7	1.560366
C6	C12	1.541047
C7	C11	1.539776
C7	C9	1.532137
C7	H24	1.096377
C8	C10	1.533708
C8	C13	1.531113
C8	H25	1.095467
C9	C10	1.521424
C9	H27	1.093774
C9	H26	1.091546
C10	H29	1.092317
C10	H28	1.091570
C11	C15	1.527513
C11	C14	1.524450
C11	H30	1.093431
C12	H32	1.092240
C12	H31	1.089741
C13	C16	1.502990
C13	H34	1.094631
C13	H33	1.091112
C14	H38	1.092346
C14	H37	1.092176
C14	H36	1.089562
C15	H40	1.092454
C15	H39	1.092130
C15	H41	1.091808
C16	C18	1.393478
C16	C19	1.391485
C17	H42	1.078798
C18	C20	1.384755
C18	H43	1.083887
C19	C21	1.387440
C19	H44	1.083335
C20	C23	1.385778
C20	H45	1.081679
C21	C23	1.383934
C21	H46	1.081913
C22	H47	1.078450

Solvation input


CPCM Dielectric	-0.02391515Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16570546	Eh
Nuclear Repulsion	2220.64586560	Eh
Electronic Energy	-3620.81157106	Eh
One Electron Energy	-6325.88841178	Eh
Two Electron Energy	2705.07684072	Eh
Potential Energy	-2795.41120648	Eh
Kinetic Energy	1395.24550101	Eh
Virial Ratio	2.00352641
Dispersion correction	-0.031047554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.33039	48.14744	-2.18295
y	5.53971	-5.53717	0.00255
z	-1.63353	0.36548	-1.26805
μ [Debye]			6.41683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16570546	Eh
Final Single Point Energy	-1400.19675302
CPCM Dielectric	-0.02391515	Eh
Nuclear Repulsion	2220.6458656	Eh
Dispersion correction	-0.031047554	Eh

Report data

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