ipconazole_RSR_CONF262_octanol

Title:	ipconazole_RSR_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208168
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_CONF262_octanol
Cl	5.431493	2.982288	-0.935620
O	-2.277424	0.149910	2.047310
N	-0.932195	-2.688640	0.090793
N	0.385665	-2.679654	-0.128244
N	-0.637657	-4.003756	-1.613556
C	-1.841343	-0.456373	0.846978
C	-2.841841	-0.221869	-0.313331
C	-0.598288	0.324076	0.392331
C	-2.460036	1.171421	-0.880654
C	-1.185886	1.617905	-0.157110
C	-4.344058	-0.309657	0.006329
C	-1.530106	-1.932546	1.168257
C	0.486293	0.505662	1.453715
C	-5.149387	-0.144384	-1.281784
C	-4.794902	-1.600340	0.688249
C	1.725915	1.130039	0.877001
C	-1.527127	-3.482089	-0.802958
C	2.004121	2.482999	1.043751
C	2.619129	0.363096	0.130802
C	3.137488	3.062145	0.489682
C	3.757021	0.921647	-0.429641
C	0.515017	-3.477580	-1.157875
C	4.006741	2.272805	-0.243953
H	-2.629525	-0.972995	-1.083187
H	-0.161933	-0.225381	-0.448406
H	-3.265090	1.893212	-0.734467
H	-2.293005	1.108886	-1.956134
H	-0.491483	2.139518	-0.817155
H	-1.422225	2.303289	0.660691
H	-4.598362	0.529400	0.665279
H	-2.432030	-2.463304	1.468366
H	-0.846069	-1.980064	2.015694
H	0.751290	-0.463841	1.883129
H	0.110931	1.122960	2.271883
H	-3.130891	-0.210757	2.305713
H	-4.917046	0.781005	-1.809003
H	-4.956893	-0.971277	-1.969752
H	-6.220480	-0.135056	-1.072205
H	-4.525100	-2.483555	0.104820
H	-5.881398	-1.608582	0.791585
H	-4.398837	-1.736372	1.696028
H	-2.591296	-3.658418	-0.816012
H	1.330458	3.105009	1.620794
H	2.424724	-0.693592	-0.012922
H	3.336259	4.115439	0.634806
H	4.440928	0.307456	-0.999888
H	1.478859	-3.693034	-1.592102

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	1.735421
O2	C6	1.413698
O2	H35	0.961904
N3	C12	1.445719
N3	N4	1.335969
N3	C17	1.335027
N4	C22	1.309029
N5	C22	1.346538
N5	C17	1.311626
C6	C7	1.549937
C6	C12	1.542458
C6	C8	1.536551
C7	C9	1.552059
C7	C11	1.538358
C7	H24	1.096333
C8	C13	1.528341
C8	C10	1.523532
C8	H25	1.095056
C9	C10	1.531771
C9	H26	1.091084
C9	H27	1.090168
C10	H29	1.092889
C10	H28	1.090841
C11	C14	1.528105
C11	C15	1.527789
C11	H30	1.096769
C12	H32	1.090098
C12	H31	1.088686
C13	C16	1.503033
C13	H33	1.092957
C13	H34	1.091491
C14	H37	1.092752
C14	H38	1.091444
C14	H36	1.090086
C15	H39	1.092360
C15	H40	1.091430
C15	H41	1.091325
C16	C19	1.393860
C16	C18	1.391296
C17	H42	1.078758
C18	C20	1.388137
C18	H43	1.083373
C19	C21	1.385956
C19	H44	1.083992
C20	C23	1.384514
C20	H45	1.081665
C21	C23	1.386531
C21	H46	1.081731
C22	H47	1.078872

Solvation input


CPCM Dielectric	-0.02593147Eh
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	-1400.16907040	Eh
Nuclear Repulsion	2118.12438230	Eh
Electronic Energy	-3518.29345270	Eh
One Electron Energy	-6120.44840247	Eh
Two Electron Energy	2602.15494978	Eh
Potential Energy	-2795.41195323	Eh
Kinetic Energy	1395.24288283	Eh
Virial Ratio	2.00353070
Dispersion correction	-0.027344939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.81656	43.15416	-2.66240
y	-7.68160	7.38840	-0.29320
z	3.83053	-2.89721	0.93332
μ [Debye]			7.20967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1690704	Eh
Final Single Point Energy	-1400.19641534
CPCM Dielectric	-0.02593147	Eh
Nuclear Repulsion	2118.1243823	Eh
Dispersion correction	-0.027344939	Eh

Report data

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