ipconazole_RSS_CONF66_octanol

Title:	ipconazole_RSS_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208006
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_RSS_CONF66_octanol
Cl	5.459842	-3.053387	0.273660
O	-1.707085	1.331728	-1.590707
N	-1.080671	2.851591	0.783698
N	-0.113811	2.803673	1.704085
N	0.224551	4.519833	0.308280
C	-1.825614	0.746748	-0.315146
C	-2.889078	-0.373105	-0.217907
C	-0.514616	0.011425	0.029350
C	-2.406578	-1.237335	0.963274
C	-0.925637	-0.882868	1.201289
C	-4.367482	0.028049	-0.108498
C	-2.119391	1.847800	0.721970
C	0.056345	-0.793152	-1.149229
C	-5.238428	-1.225382	-0.050254
C	-4.850776	0.914052	-1.255297
C	1.401898	-1.374981	-0.814683
C	-0.863492	3.874931	-0.043295
C	2.511640	-0.542187	-0.672644
C	1.582894	-2.740193	-0.616953
C	3.758033	-1.046125	-0.339479
C	2.824455	-3.267151	-0.284964
C	0.643335	3.821211	1.380119
C	3.903385	-2.411715	-0.145790
H	-2.790412	-0.956743	-1.142342
H	0.255844	0.721457	0.339719
H	-2.537838	-2.297611	0.746137
H	-2.999439	-1.035143	1.859035
H	-0.805129	-0.345498	2.143745
H	-0.293726	-1.768461	1.280233
H	-4.516216	0.573133	0.831616
H	-2.234633	1.443825	1.726495
H	-3.053222	2.357529	0.480184
H	0.161504	-0.143983	-2.019939
H	-0.624997	-1.597343	-1.439900
H	-2.574802	1.597116	-1.910518
H	-6.293809	-0.962037	0.042042
H	-4.991574	-1.865015	0.797875
H	-5.127644	-1.823105	-0.958843
H	-5.929693	1.067291	-1.191840
H	-4.649811	0.457894	-2.228234
H	-4.413986	1.915891	-1.251188
H	-1.517560	4.119752	-0.864584
H	2.409704	0.525678	-0.828501
H	0.742850	-3.415584	-0.727182
H	4.604105	-0.380181	-0.235051
H	2.940812	-4.332385	-0.136753
H	1.529656	4.071154	1.942818

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	1.735004
O2	C6	1.408299
O2	H35	0.962103
N3	C12	1.445803
N3	N4	1.335749
N3	C17	1.333532
N4	C22	1.309048
N5	C22	1.346214
N5	C17	1.312761
C6	C7	1.547411
C6	C8	1.542107
C6	C12	1.540854
C7	C9	1.541067
C7	C11	1.535765
C7	H24	1.097701
C8	C13	1.537007
C8	C10	1.530405
C8	H25	1.092741
C9	C10	1.541261
C9	H27	1.093048
C9	H26	1.090212
C10	H28	1.091564
C10	H29	1.090788
C11	C15	1.527653
C11	C14	1.527425
C11	H30	1.096838
C12	H32	1.091020
C12	H31	1.088828
C13	C16	1.503649
C13	H34	1.093362
C13	H33	1.091153
C14	H38	1.093197
C14	H36	1.091649
C14	H37	1.090592
C15	H40	1.093194
C15	H41	1.092924
C15	H39	1.091591
C16	C18	1.394722
C16	C19	1.391280
C17	H42	1.078081
C18	C20	1.385080
C18	H43	1.083982
C19	C21	1.389019
C19	H44	1.083502
C20	C23	1.386895
C20	H45	1.081769
C21	C23	1.383918
C21	H46	1.081771
C22	H47	1.079197

Solvation input


CPCM Dielectric	-0.02816353Eh
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	-1400.16908168	Eh
Nuclear Repulsion	2107.39452703	Eh
Electronic Energy	-3507.56360871	Eh
One Electron Energy	-6098.97555934	Eh
Two Electron Energy	2591.41195062	Eh
Potential Energy	-2795.40204751	Eh
Kinetic Energy	1395.23296582	Eh
Virial Ratio	2.00353784
Dispersion correction	-0.026448597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.28144	44.03009	-3.25135
y	2.37982	-3.02976	-0.64994
z	-2.95155	2.58167	-0.36988
μ [Debye]			8.48005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16908168	Eh
Final Single Point Energy	-1400.19553028
CPCM Dielectric	-0.02816353	Eh
Nuclear Repulsion	2107.39452703	Eh
Dispersion correction	-0.026448597	Eh

Report data

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