ipconazole_RRR_CONF121_octanol

Title:	ipconazole_RRR_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208438
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_RRR_CONF121_octanol
Cl	6.047932	1.481385	-0.482038
O	-2.458036	-0.773646	-1.356159
N	-2.717872	1.528317	0.270024
N	-1.855809	2.488797	0.615737
N	-3.268646	3.241128	-0.945510
C	-1.862534	-0.779497	-0.073636
C	-1.814670	-2.190222	0.574396
C	-0.380010	-0.436838	-0.319237
C	-0.475193	-2.809822	0.108973
C	0.162474	-1.775640	-0.824198
C	-3.062983	-3.072117	0.364075
C	-2.634571	0.195411	0.824399
C	0.373291	0.039068	0.933879
C	-3.113290	-3.826028	-0.967356
C	-3.188818	-4.075911	1.507874
C	1.797128	0.398955	0.616755
C	-3.550543	1.990620	-0.664120
C	2.080427	1.563406	-0.095615
C	2.861732	-0.415059	0.989444
C	3.379335	1.904453	-0.436723
C	4.170887	-0.090838	0.659692
C	-2.222045	3.494337	-0.137389
C	4.418036	1.067864	-0.056644
H	-1.749838	-2.017341	1.654821
H	-0.305622	0.347519	-1.079029
H	-0.600480	-3.772948	-0.385184
H	0.169383	-2.997384	0.969906
H	1.252457	-1.820842	-0.822152
H	-0.154336	-1.941959	-1.854860
H	-3.949686	-2.425719	0.417758
H	-2.190896	0.274867	1.814713
H	-3.654073	-0.169796	0.969386
H	0.352829	-0.724726	1.715178
H	-0.116045	0.922363	1.343573
H	-3.332979	-1.174074	-1.308249
H	-4.111405	-4.237938	-1.126551
H	-2.874094	-3.208411	-1.832430
H	-2.421525	-4.670284	-0.975946
H	-2.313307	-4.728601	1.557033
H	-4.064936	-4.714865	1.379225
H	-3.284306	-3.577097	2.474253
H	-4.344209	1.400796	-1.094404
H	1.272097	2.223422	-0.389545
H	2.675937	-1.322699	1.551314
H	3.576416	2.812637	-0.990559
H	4.983360	-0.739136	0.959465
H	-1.721011	4.449308	-0.092619

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	1.734509
O2	C6	1.414045
O2	H35	0.963412
N3	C12	1.445998
N3	N4	1.336111
N3	C17	1.334050
N4	C22	1.308602
N5	C22	1.346309
N5	C17	1.312409
C6	C7	1.553184
C6	C8	1.541302
C6	C12	1.533934
C7	C9	1.547489
C7	C11	1.542809
C7	H24	1.096088
C8	C13	1.537611
C8	C10	1.530250
C8	H25	1.094547
C9	C10	1.531979
C9	H27	1.091725
C9	H26	1.089725
C10	H29	1.091006
C10	H28	1.090922
C11	C14	1.530889
C11	C15	1.526995
C11	H30	1.098615
C12	H32	1.092603
C12	H31	1.088064
C13	C16	1.502464
C13	H33	1.092807
C13	H34	1.089729
C14	H38	1.091504
C14	H36	1.091442
C14	H37	1.089504
C15	H39	1.093133
C15	H40	1.091969
C15	H41	1.091706
C16	C18	1.394158
C16	C19	1.391006
C17	H42	1.078398
C18	C20	1.385579
C18	H43	1.084165
C19	C21	1.388432
C19	H44	1.083526
C20	C23	1.386810
C20	H45	1.081838
C21	C23	1.384489
C21	H46	1.081789
C22	H47	1.079356

Solvation input


CPCM Dielectric	-0.02898428Eh
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	-1400.16675765	Eh
Nuclear Repulsion	2111.42165849	Eh
Electronic Energy	-3511.58841614	Eh
One Electron Energy	-6106.96253195	Eh
Two Electron Energy	2595.37411581	Eh
Potential Energy	-2795.40235793	Eh
Kinetic Energy	1395.23560027	Eh
Virial Ratio	2.00353428
Dispersion correction	-0.026978063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.52584	31.74998	-1.77587
y	-32.04915	29.69947	-2.34968
z	5.09529	-3.92997	1.16532
μ [Debye]			8.05100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16675765	Eh
Final Single Point Energy	-1400.19373572
CPCM Dielectric	-0.02898428	Eh
Nuclear Repulsion	2111.42165849	Eh
Dispersion correction	-0.026978063	Eh

Report data

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