ipconazole_RRS_CONF4_octanol

Title:	ipconazole_RRS_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208322
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_RRS_CONF4_octanol
Cl	5.295016	3.570587	0.162860
O	-1.626665	-1.380823	1.677843
N	-1.192062	-2.659993	-0.810292
N	-0.513402	-2.760581	-1.956479
N	-0.001609	-4.464659	-0.602250
C	-1.804918	-0.604492	0.517904
C	-2.933222	0.457973	0.625632
C	-0.585980	0.303717	0.238535
C	-2.603783	1.455146	-0.499266
C	-1.097259	1.307544	-0.791424
C	-4.394865	-0.005318	0.626376
C	-2.151015	-1.595061	-0.598261
C	0.740921	-0.366716	-0.113982
C	-4.718587	-0.986951	1.749870
C	-5.324413	1.203354	0.729389
C	1.887032	0.605198	-0.053340
C	-0.882487	-3.687787	-0.015468
C	2.496141	0.911522	1.161588
C	2.355639	1.243036	-1.198550
C	3.540512	1.820005	1.239306
C	3.398003	2.157354	-1.142893
C	0.190969	-3.850869	-1.784810
C	3.983928	2.437840	0.080398
H	-2.760416	0.963799	1.587214
H	-0.429850	0.849552	1.180615
H	-2.860949	2.473699	-0.209662
H	-3.193913	1.232775	-1.392216
H	-0.930980	0.931035	-1.804341
H	-0.567955	2.258258	-0.726652
H	-4.609933	-0.493857	-0.331719
H	-2.259401	-1.084742	-1.553020
H	-3.111429	-2.062337	-0.379802
H	0.692737	-0.797580	-1.114572
H	0.931506	-1.187712	0.582291
H	-1.447727	-0.793666	2.420812
H	-5.778729	-1.247760	1.732104
H	-4.156465	-1.916925	1.682375
H	-4.508676	-0.548502	2.728913
H	-5.219200	1.884177	-0.115981
H	-5.130280	1.774790	1.641047
H	-6.369126	0.887880	0.758255
H	-1.316597	-3.836030	0.959243
H	2.159729	0.426243	2.070475
H	1.907874	1.022943	-2.160312
H	4.004316	2.037327	2.192217
H	3.748039	2.639282	-2.045995
H	0.863955	-4.218918	-2.543790

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	1.734609
O2	C6	1.407097
O2	H35	0.963730
N3	C12	1.448664
N3	N4	1.335830
N3	C17	1.335643
N4	C22	1.309327
N5	C22	1.346207
N5	C17	1.312932
C6	C7	1.553547
C6	C8	1.545542
C6	C12	1.531938
C7	C9	1.538922
C7	C11	1.533310
C7	H24	1.100164
C8	C13	1.527879
C8	C10	1.526398
C8	H25	1.099921
C9	C10	1.541674
C9	H27	1.093189
C9	H26	1.089704
C10	H28	1.093347
C10	H29	1.090053
C11	C15	1.528254
C11	C14	1.526643
C11	H30	1.096755
C12	H32	1.090168
C12	H31	1.087997
C13	C16	1.503950
C13	H34	1.093231
C13	H33	1.090480
C14	H38	1.093081
C14	H36	1.091897
C14	H37	1.088755
C15	H40	1.093319
C15	H41	1.091688
C15	H39	1.090523
C16	C18	1.393161
C16	C19	1.392098
C17	H42	1.077260
C18	C20	1.386395
C18	H43	1.083856
C19	C21	1.387659
C19	H44	1.083476
C20	C23	1.386148
C20	H45	1.081842
C21	C23	1.385071
C21	H46	1.081838
C22	H47	1.079083

Solvation input


CPCM Dielectric	-0.02627421Eh
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	-1400.16903903	Eh
Nuclear Repulsion	2103.37977376	Eh
Electronic Energy	-3503.54881279	Eh
One Electron Energy	-6090.67395313	Eh
Two Electron Energy	2587.12514034	Eh
Potential Energy	-2795.39708650	Eh
Kinetic Energy	1395.22804747	Eh
Virial Ratio	2.00354135
Dispersion correction	-0.026791846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.12914	43.04638	-2.08276
y	-3.80671	4.99998	1.19327
z	4.63348	-3.87422	0.75927
μ [Debye]			6.39922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16903903	Eh
Final Single Point Energy	-1400.19583088
CPCM Dielectric	-0.02627421	Eh
Nuclear Repulsion	2103.37977376	Eh
Dispersion correction	-0.026791846	Eh

Report data

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