ipconazole_RRS_CONF17_octanol

Title:	ipconazole_RRS_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208332
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_RRS_CONF17_octanol
Cl	5.021409	1.408807	1.755039
O	-0.836200	-0.025745	1.133410
N	-0.613623	-2.108940	-0.807966
N	-0.099939	-2.401010	-2.006489
N	1.017741	-3.487080	-0.401814
C	-1.645130	0.071017	-0.015681
C	-3.044685	0.620767	0.361599
C	-1.176966	1.176243	-0.987831
C	-3.608102	1.120894	-0.983131
C	-2.391602	1.402452	-1.884330
C	-4.025710	-0.266122	1.138300
C	-1.820086	-1.318297	-0.665671
C	0.134463	1.008160	-1.756468
C	-3.452151	-0.821298	2.438936
C	-5.298447	0.522918	1.442015
C	1.364075	1.095316	-0.889432
C	0.058604	-2.771804	0.138377
C	2.218173	0.010894	-0.713356
C	1.678303	2.285366	-0.230240
C	3.341877	0.093935	0.099167
C	2.796545	2.390920	0.579004
C	0.876070	-3.225399	-1.715484
C	3.620845	1.286659	0.741602
H	-2.838778	1.494564	0.993643
H	-1.070371	2.069017	-0.358499
H	-4.220440	2.011517	-0.844807
H	-4.259979	0.366061	-1.431139
H	-2.370214	0.728179	-2.744949
H	-2.394630	2.414655	-2.290375
H	-4.320631	-1.111524	0.504623
H	-2.258740	-1.244549	-1.659236
H	-2.508352	-1.912955	-0.066891
H	0.177574	1.816055	-2.493679
H	0.138051	0.079967	-2.330510
H	0.092185	0.013880	0.878806
H	-2.609904	-1.493839	2.281978
H	-3.111170	-0.018666	3.096784
H	-4.216126	-1.384492	2.979087
H	-5.079465	1.409637	2.042824
H	-6.007483	-0.086487	2.005618
H	-5.809886	0.854512	0.537544
H	-0.188315	-2.718934	1.186699
H	2.023353	-0.917364	-1.233373
H	1.044151	3.155285	-0.354209
H	3.988337	-0.764870	0.219710
H	3.023518	3.325606	1.073998
H	1.506670	-3.653798	-2.479133

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	1.733077
O2	C6	1.408595
O2	H35	0.963479
N3	C12	1.449454
N3	C17	1.336728
N3	N4	1.336276
N4	C22	1.310303
N5	C22	1.346951
N5	C17	1.312772
C6	C7	1.550264
C6	C8	1.544596
C6	C12	1.543791
C7	C9	1.541384
C7	C11	1.533704
C7	H24	1.097906
C8	C13	1.529347
C8	C10	1.526506
C8	H25	1.097482
C9	C10	1.539905
C9	H27	1.093356
C9	H26	1.089633
C10	H28	1.093511
C10	H29	1.090613
C11	C15	1.527968
C11	C14	1.526055
C11	H30	1.096918
C12	H32	1.088975
C12	H31	1.088590
C13	C16	1.507081
C13	H33	1.094547
C13	H34	1.091366
C14	H37	1.092360
C14	H38	1.092066
C14	H36	1.089186
C15	H39	1.093250
C15	H40	1.091675
C15	H41	1.090684
C16	C19	1.396242
C16	C18	1.391566
C17	H42	1.078306
C18	C20	1.389172
C18	H43	1.081682
C19	C21	1.384371
C19	H44	1.083640
C20	C23	1.383162
C20	H45	1.081659
C21	C23	1.387552
C21	H46	1.081746
C22	H47	1.079047

Solvation input


CPCM Dielectric	-0.02254455Eh
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	-1400.16455936	Eh
Nuclear Repulsion	2174.96435515	Eh
Electronic Energy	-3575.12891451	Eh
One Electron Energy	-6233.79581758	Eh
Two Electron Energy	2658.66690307	Eh
Potential Energy	-2795.38456402	Eh
Kinetic Energy	1395.22000466	Eh
Virial Ratio	2.00354392
Dispersion correction	-0.028956060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.64137	43.68832	-1.95305
y	2.33458	-1.25830	1.07628
z	-2.80898	2.12974	-0.67925
μ [Debye]			5.92526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16455936	Eh
Final Single Point Energy	-1400.19351542
CPCM Dielectric	-0.02254455	Eh
Nuclear Repulsion	2174.96435515	Eh
Dispersion correction	-0.028956060	Eh

Report data

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