ipconazole_RRR_CONF38_octanol

Title:	ipconazole_RRR_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436687
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_RRR_CONF38_octanol
Cl	6.675791	-0.448758	0.096709
O	-1.671709	0.166769	-1.727386
N	-3.422776	1.623893	0.190329
N	-4.047835	1.517045	-0.985193
N	-5.527493	1.894953	0.643474
C	-1.509540	0.125786	-0.331262
C	-2.208801	-1.065308	0.377098
C	-0.016151	-0.079247	-0.023084
C	-1.389234	-1.235823	1.666731
C	0.027550	-0.697463	1.379326
C	-2.371831	-2.348194	-0.460999
C	-1.988131	1.455697	0.286378
C	0.876268	1.151621	-0.204006
C	-1.093400	-3.134720	-0.732741
C	-3.403421	-3.255123	0.207072
C	2.332714	0.787840	-0.129889
C	-4.317068	1.844655	1.152341
C	3.089816	1.041359	1.009310
C	2.953780	0.147880	-1.201072
C	4.424128	0.666299	1.089103
C	4.284274	-0.234201	-1.142418
C	-5.307803	1.685703	-0.665480
C	5.010200	0.027426	0.009711
H	-3.231767	-0.777569	0.640293
H	0.327983	-0.823975	-0.744995
H	-1.373506	-2.271726	2.008879
H	-1.846806	-0.666575	2.478211
H	0.315113	0.047100	2.125995
H	0.779041	-1.485797	1.431682
H	-2.787266	-2.053074	-1.428599
H	-1.514052	2.297441	-0.220956
H	-1.732140	1.524657	1.343864
H	0.656032	1.902355	0.559253
H	0.668103	1.612500	-1.174036
H	-2.568043	0.477649	-1.925417
H	-1.325132	-4.045205	-1.288876
H	-0.373232	-2.580101	-1.331081
H	-0.595539	-3.446299	0.187147
H	-3.087256	-3.572301	1.203323
H	-3.570699	-4.159964	-0.380417
H	-4.367154	-2.753450	0.313867
H	-4.046581	1.961810	2.190063
H	2.638564	1.545083	1.855719
H	2.392203	-0.055723	-2.105514
H	4.995102	0.874344	1.984083
H	4.747123	-0.727634	-1.986603
H	-6.092500	1.656153	-1.405278

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	1.734507
O2	H35	0.969163
O2	C6	1.406108
N3	C12	1.447661
N3	C17	1.331901
N3	N4	1.335652
N4	C22	1.310794
N5	C17	1.314003
N5	C22	1.343655
C6	C7	1.552239
C6	C12	1.542463
C6	C8	1.538578
C7	C9	1.537504
C7	H24	1.094772
C7	C11	1.541033
C8	C10	1.533250
C8	H25	1.092796
C8	C13	1.531072
C9	H26	1.091058
C9	H27	1.091749
C9	C10	1.542631
C10	H29	1.090390
C10	H28	1.092969
C11	H30	1.093587
C11	C15	1.527422
C11	C14	1.525402
C12	H32	1.090213
C12	H31	1.091179
C13	H33	1.093009
C13	C16	1.503019
C13	H34	1.093938
C14	H38	1.091394
C14	H37	1.088235
C14	H36	1.091773
C15	H41	1.091724
C15	H40	1.091725
C15	H39	1.092281
C16	C19	1.393809
C16	C18	1.391133
C17	H42	1.078775
C18	C20	1.388317
C18	H43	1.083409
C19	H44	1.083900
C19	C21	1.385511
C20	H45	1.081796
C20	C23	1.384459
C21	H46	1.081829
C21	C23	1.386657
C22	H47	1.078853

Solvation input


CPCM Dielectric	-0.02574216Eh
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	-1400.17019797	Eh
Nuclear Repulsion	2093.55535518	Eh
Electronic Energy	-3493.72555315	Eh
One Electron Energy	-6071.04753332	Eh
Two Electron Energy	2577.32198017	Eh
Potential Energy	-2795.41757855	Eh
Kinetic Energy	1395.24738058	Eh
Virial Ratio	2.00352828
Dispersion correction	-0.026553609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.71433	28.45103	-0.26330
y	-14.19677	14.54398	0.34721
z	3.55764	-2.42192	1.13572
μ [Debye]			3.09196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17019797	Eh
Final Single Point Energy	-1400.19675158
CPCM Dielectric	-0.02574216	Eh
Nuclear Repulsion	2093.55535518	Eh
Dispersion correction	-0.026553609	Eh

Report data

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