ipconazole_RSR_CONF103_octanol

Title:	ipconazole_RSR_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208212
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF103_octanol
Cl	5.395600	3.121804	-0.968330
O	-2.282112	0.059373	2.043879
N	-0.947106	-2.785778	0.218459
N	0.367555	-2.805261	-0.015639
N	-0.693443	-4.184363	-1.422984
C	-1.779590	-0.510906	0.850030
C	-2.727592	-0.337725	-0.351553
C	-0.534411	0.251156	0.360630
C	-2.541378	1.140272	-0.742333
C	-1.125816	1.526337	-0.258258
C	-4.175232	-0.839534	-0.237815
C	-1.526176	-1.965930	1.255726
C	0.533879	0.489908	1.423732
C	-5.070599	-0.088038	0.744401
C	-4.821162	-0.846921	-1.622723
C	1.753803	1.151662	0.848260
C	-1.564888	-3.615044	-0.625762
C	1.993687	2.510918	1.022393
C	2.665884	0.415031	0.094246
C	3.107156	3.126016	0.466834
C	3.784951	1.009379	-0.467331
C	0.472313	-3.653344	-1.007276
C	3.995951	2.366399	-0.274774
H	-2.272462	-0.925260	-1.158352
H	-0.084032	-0.337079	-0.444051
H	-3.295652	1.778079	-0.275741
H	-2.655784	1.278468	-1.817094
H	-0.501902	1.902282	-1.068540
H	-1.173655	2.329769	0.482613
H	-4.136487	-1.883166	0.098274
H	-2.465191	-2.431990	1.556767
H	-0.862574	-2.008308	2.120077
H	0.825960	-0.465781	1.867595
H	0.128955	1.103147	2.231410
H	-2.569917	0.963255	1.878518
H	-6.085726	-0.488024	0.701150
H	-4.733973	-0.180964	1.774869
H	-5.142767	0.975411	0.506625
H	-5.812764	-1.302239	-1.589526
H	-4.226172	-1.411642	-2.343949
H	-4.943440	0.164475	-2.017443
H	-2.632011	-3.776088	-0.616378
H	1.305330	3.109264	1.607159
H	2.502198	-0.646402	-0.055278
H	3.275860	4.183964	0.617208
H	4.483973	0.418820	-1.044402
H	1.427352	-3.902598	-1.443411

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	1.735129
O2	C6	1.415282
O2	H35	0.962901
N3	C12	1.443397
N3	N4	1.335483
N3	C17	1.334933
N4	C22	1.309031
N5	C22	1.346767
N5	C17	1.311146
C6	C7	1.540293
C6	C8	1.539715
C6	C12	1.531634
C7	C9	1.540084
C7	C11	1.536363
C7	H24	1.096935
C8	C10	1.535861
C8	C13	1.525920
C8	H25	1.093788
C9	C10	1.545054
C9	H26	1.092445
C9	H27	1.089632
C10	H29	1.093929
C10	H28	1.089569
C11	C15	1.528153
C11	C14	1.526819
C11	H30	1.097098
C12	H31	1.090682
C12	H32	1.090535
C13	C16	1.502432
C13	H33	1.093466
C13	H34	1.091957
C14	H38	1.092094
C14	H36	1.091944
C14	H37	1.088033
C15	H41	1.092556
C15	H40	1.092287
C15	H39	1.091646
C16	C19	1.393935
C16	C18	1.391202
C17	H42	1.079247
C18	C20	1.388094
C18	H43	1.083423
C19	C21	1.385976
C19	H44	1.084339
C20	C23	1.384542
C20	H45	1.081817
C21	C23	1.386760
C21	H46	1.081851
C22	H47	1.079093

Solvation input


CPCM Dielectric	-0.02509392Eh
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	-1400.16875221	Eh
Nuclear Repulsion	2114.99028551	Eh
Electronic Energy	-3515.15903772	Eh
One Electron Energy	-6113.92412867	Eh
Two Electron Energy	2598.76509094	Eh
Potential Energy	-2795.40998906	Eh
Kinetic Energy	1395.24123685	Eh
Virial Ratio	2.00353166
Dispersion correction	-0.027441477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.86995	42.79530	-2.07466
y	-5.61820	6.18222	0.56402
z	2.75517	-2.16851	0.58667
μ [Debye]			5.66455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16875221	Eh
CPCM Dielectric	-0.02509392	Eh
Nuclear Repulsion	2114.99028551	Eh
Dispersion correction	-0.027441477	Eh

Report data

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