ipconazole_RRS_CONF16_octanol

Title:	ipconazole_RRS_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208333
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_CONF16_octanol
Cl	5.011371	1.343091	1.739536
O	-0.838056	0.027516	1.139523
N	-0.581102	-2.077727	-0.784076
N	-0.096958	-2.401925	-1.986810
N	1.082840	-3.416940	-0.380128
C	-1.648036	0.092560	-0.011283
C	-3.055576	0.628612	0.357365
C	-1.194728	1.188429	-1.000915
C	-3.624977	1.102806	-0.994053
C	-2.412549	1.386952	-1.899612
C	-4.025463	-0.261714	1.144243
C	-1.802028	-1.309691	-0.635684
C	0.116302	1.022783	-1.769688
C	-3.451306	-0.784362	2.457970
C	-5.313185	0.510571	1.427561
C	1.347820	1.094667	-0.903531
C	0.126281	-2.700834	0.163529
C	2.231549	0.024951	-0.798493
C	1.636636	2.251771	-0.177085
C	3.358097	0.088495	0.011469
C	2.757283	2.337581	0.631490
C	0.901645	-3.199164	-1.696659
C	3.610106	1.247142	0.723854
H	-2.862077	1.513224	0.978231
H	-1.098264	2.091934	-0.385699
H	-4.248583	1.987349	-0.867621
H	-4.267121	0.333467	-1.431088
H	-2.383024	0.700888	-2.750551
H	-2.428425	2.393295	-2.319593
H	-4.301737	-1.123152	0.523938
H	-2.255707	-1.260284	-1.624062
H	-2.469295	-1.909026	-0.017988
H	0.161810	1.836639	-2.500388
H	0.116174	0.099583	-2.351816
H	0.089252	0.083798	0.884399
H	-3.141890	0.035830	3.110052
H	-4.205419	-1.362881	2.995973
H	-2.588016	-1.433934	2.319860
H	-5.111351	1.414100	2.009019
H	-6.012250	-0.098974	2.003345
H	-5.828771	0.812712	0.515233
H	-0.092014	-2.618057	1.216227
H	2.055387	-0.875413	-1.371585
H	0.981392	3.112042	-0.245639
H	4.026523	-0.759300	0.077730
H	2.962966	3.246642	1.180428
H	1.517171	-3.643007	-2.463809

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	1.733309
O2	C6	1.408777
O2	H35	0.963409
N3	C12	1.450021
N3	C17	1.336641
N3	N4	1.336439
N4	C22	1.310338
N5	C22	1.346667
N5	C17	1.312774
C6	C7	1.550620
C6	C8	1.544600
C6	C12	1.542692
C7	C9	1.541236
C7	C11	1.533799
C7	H24	1.097932
C8	C13	1.528807
C8	C10	1.526485
C8	H25	1.097323
C9	C10	1.539727
C9	H27	1.093266
C9	H26	1.089626
C10	H28	1.093459
C10	H29	1.090579
C11	C15	1.528045
C11	C14	1.526006
C11	H30	1.096896
C12	H32	1.089034
C12	H31	1.088649
C13	C16	1.507326
C13	H33	1.094694
C13	H34	1.091408
C14	H36	1.092549
C14	H37	1.092162
C14	H38	1.089168
C15	H39	1.093250
C15	H40	1.091680
C15	H41	1.090624
C16	C19	1.396434
C16	C18	1.391511
C17	H42	1.078275
C18	C20	1.388952
C18	H43	1.081722
C19	C21	1.384560
C19	H44	1.083564
C20	C23	1.383280
C20	H45	1.081638
C21	C23	1.387406
C21	H46	1.081679
C22	H47	1.079068

Solvation input


CPCM Dielectric	-0.02246556Eh
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	-1400.16456589	Eh
Nuclear Repulsion	2178.54460384	Eh
Electronic Energy	-3578.70916973	Eh
One Electron Energy	-6240.96587804	Eh
Two Electron Energy	2662.25670831	Eh
Potential Energy	-2795.38574463	Eh
Kinetic Energy	1395.22117873	Eh
Virial Ratio	2.00354308
Dispersion correction	-0.029072924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.73880	43.78899	-1.94981
y	2.52657	-1.44834	1.07822
z	-2.79220	2.11639	-0.67581
μ [Debye]			5.91811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16456589	Eh
Final Single Point Energy	-1400.19363882
CPCM Dielectric	-0.02246556	Eh
Nuclear Repulsion	2178.54460384	Eh
Dispersion correction	-0.029072924	Eh

Report data

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