ipconazole_RSR_CONF25_octanol

Title:	ipconazole_RSR_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436542
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF25_octanol
Cl	5.385826	3.148135	-0.527125
O	-1.864865	-1.303808	1.378534
N	-0.812272	-2.791100	-0.708020
N	0.310031	-2.665230	-1.422166
N	0.512473	-4.333614	0.054982
C	-1.912113	-0.715731	0.099148
C	-3.178492	0.176745	-0.118027
C	-0.682659	0.216761	-0.200335
C	-2.644984	1.607364	-0.035639
C	-1.295917	1.517612	-0.727056
C	-4.386260	-0.104450	0.786386
C	-1.933860	-1.892330	-0.878202
C	0.224091	0.450658	1.016895
C	-5.489536	0.920175	0.526708
C	-4.957049	-1.509220	0.614699
C	1.504710	1.140441	0.639497
C	-0.675696	-3.787247	0.168332
C	1.759156	2.462726	0.988158
C	2.479812	0.455531	-0.085162
C	2.946800	3.089862	0.633561
C	3.670897	1.061545	-0.448350
C	1.073729	-3.608557	-0.931061
C	3.894783	2.380758	-0.083077
H	-3.508826	0.021426	-1.155444
H	-0.061218	-0.241497	-0.972550
H	-2.527074	1.914541	1.010463
H	-3.307475	2.334238	-0.506303
H	-1.445127	1.454254	-1.808763
H	-0.659030	2.387163	-0.552080
H	-4.078510	0.011448	1.832209
H	-1.910428	-1.528997	-1.904494
H	-2.847018	-2.475165	-0.761681
H	0.472639	-0.507580	1.478869
H	-0.291843	1.042271	1.780428
H	-1.866824	-0.619898	2.055718
H	-5.179549	1.937461	0.767180
H	-5.805280	0.908989	-0.519937
H	-6.369501	0.702305	1.135336
H	-4.254819	-2.287929	0.909427
H	-5.253676	-1.694602	-0.421325
H	-5.848651	-1.637524	1.231995
H	-1.456154	-4.083090	0.850740
H	1.024190	3.020924	1.555592
H	2.311070	-0.575836	-0.373515
H	3.124713	4.117959	0.919252
H	4.415140	0.508159	-1.005111
H	2.071552	-3.782743	-1.303953

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	1.734721
O2	H35	0.962453
O2	C6	1.408863
N3	N4	1.336193
N3	C17	1.333775
N3	C12	1.447311
N4	C22	1.309307
N5	C17	1.312673
N5	C22	1.346476
C6	C12	1.529729
C6	C7	1.564415
C6	C8	1.571874
C7	C11	1.534841
C7	C9	1.529081
C7	H24	1.099763
C8	C10	1.531579
C8	C13	1.535758
C8	H25	1.092019
C9	C10	1.518583
C9	H26	1.096627
C9	H27	1.090305
C10	H29	1.091953
C10	H28	1.093786
C11	H30	1.096307
C11	C14	1.527909
C11	C15	1.525993
C12	H31	1.088961
C12	H32	1.089556
C13	H33	1.092436
C13	C16	1.502736
C13	H34	1.095069
C14	H36	1.090316
C14	H38	1.091895
C14	H37	1.093291
C15	H41	1.092003
C15	H39	1.089210
C15	H40	1.093481
C16	C19	1.394653
C16	C18	1.390951
C17	H42	1.078109
C18	C20	1.389078
C18	H43	1.083393
C19	C21	1.384862
C19	H44	1.084131
C20	H45	1.081784
C20	C23	1.383861
C21	C23	1.387037
C21	H46	1.081719
C22	H47	1.079370

Solvation input


CPCM Dielectric	-0.02620196Eh
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	-1400.16899578	Eh
Nuclear Repulsion	2110.17090812	Eh
Electronic Energy	-3510.33990390	Eh
One Electron Energy	-6104.41092616	Eh
Two Electron Energy	2594.07102226	Eh
Potential Energy	-2795.40263309	Eh
Kinetic Energy	1395.23363731	Eh
Virial Ratio	2.00353730
Dispersion correction	-0.026824249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.98129	45.39650	-2.58478
y	-3.49006	4.56938	1.07932
z	4.55686	-4.14908	0.40778
μ [Debye]			7.19483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16899578	Eh
Final Single Point Energy	-1400.19582003
CPCM Dielectric	-0.02620196	Eh
Nuclear Repulsion	2110.17090812	Eh
Dispersion correction	-0.026824249	Eh

Report data

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