ipconazole_RSS_CONF4_octanol

Title:	ipconazole_RSS_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208012
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF4_octanol
Cl	5.295603	0.126361	-0.575594
O	-1.219278	-0.018387	-1.475136
N	-0.274340	1.604733	0.779216
N	0.588209	1.763015	-0.230044
N	1.589674	2.206343	1.715086
C	-1.803104	-0.098680	-0.197131
C	-3.291329	-0.460570	-0.397280
C	-1.255428	-1.261973	0.704334
C	-3.684463	-1.133402	0.910696
C	-2.497115	-2.052510	1.162290
C	-4.233936	0.620117	-0.953356
C	-1.654414	1.247899	0.528324
C	-0.236269	-2.185250	0.031636
C	-4.905320	1.488681	0.108690
C	-5.311963	-0.030461	-1.818295
C	1.140195	-1.604078	-0.138813
C	0.338538	1.871643	1.932830
C	1.683279	-1.353857	-1.395298
C	1.922157	-1.319362	0.979007
C	2.959759	-0.829837	-1.540792
C	3.197518	-0.793343	0.856645
C	1.694007	2.118053	0.377325
C	3.706072	-0.550673	-0.409200
H	-3.255484	-1.260907	-1.149641
H	-0.779885	-0.833463	1.592201
H	-4.629552	-1.675102	0.843659
H	-3.791712	-0.405398	1.720512
H	-2.412396	-2.382500	2.198706
H	-2.608239	-2.953505	0.551305
H	-3.647415	1.273276	-1.609902
H	-2.151868	1.223537	1.496635
H	-2.100451	2.051995	-0.059203
H	-0.623569	-2.527164	-0.930556
H	-0.152650	-3.080203	0.656592
H	-0.378587	0.460783	-1.416225
H	-5.601013	0.907956	0.718349
H	-5.484188	2.283654	-0.365775
H	-4.204932	1.972700	0.789187
H	-4.878064	-0.572330	-2.660714
H	-5.997967	0.714484	-2.226675
H	-5.910386	-0.741283	-1.242398
H	-0.160223	1.817520	2.888007
H	1.105021	-1.572203	-2.284683
H	1.534809	-1.513836	1.972569
H	3.361459	-0.640926	-2.527483
H	3.784564	-0.575517	1.738666
H	2.602215	2.323617	-0.166752

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	1.735705
O2	C6	1.407337
O2	H35	0.969451
N3	C12	1.447371
N3	N4	1.337030
N3	C17	1.333299
N4	C22	1.310625
N5	C22	1.344725
N5	C17	1.313308
C6	C8	1.570299
C6	C7	1.544616
C6	C12	1.536772
C7	C11	1.538055
C7	C9	1.522517
C7	H24	1.099032
C8	C10	1.541577
C8	C13	1.530898
C8	H25	1.094564
C9	C10	1.522450
C9	H27	1.094209
C9	H26	1.091387
C10	H29	1.094277
C10	H28	1.090976
C11	C15	1.527584
C11	C14	1.527449
C11	H30	1.096210
C12	H32	1.091195
C12	H31	1.088889
C13	C16	1.503817
C13	H34	1.094762
C13	H33	1.092117
C14	H36	1.092206
C14	H37	1.091873
C14	H38	1.089905
C15	H41	1.093177
C15	H40	1.091933
C15	H39	1.091586
C16	C19	1.393574
C16	C18	1.391512
C17	H42	1.078914
C18	C20	1.387504
C18	H43	1.083080
C19	C21	1.384996
C19	H44	1.083985
C20	C23	1.383986
C20	H45	1.081947
C21	C23	1.385597
C21	H46	1.081680
C22	H47	1.078480

Solvation input


CPCM Dielectric	-0.02486301Eh
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	-1400.16896375	Eh
Nuclear Repulsion	2211.59405157	Eh
Electronic Energy	-3611.76301532	Eh
One Electron Energy	-6307.64640385	Eh
Two Electron Energy	2695.88338853	Eh
Potential Energy	-2795.40723316	Eh
Kinetic Energy	1395.23826942	Eh
Virial Ratio	2.00353394
Dispersion correction	-0.030435001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.70675	48.39609	-2.31066
y	-5.52374	5.03256	-0.49118
z	1.43831	-0.31675	1.12156
μ [Debye]			6.64684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16896375	Eh
CPCM Dielectric	-0.02486301	Eh
Nuclear Repulsion	2211.59405157	Eh
Dispersion correction	-0.030435001	Eh

Report data

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