ipconazole_RRR_CONF257_octanol

Title:	ipconazole_RRR_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208428
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_RRR_CONF257_octanol
Cl	5.945744	1.713761	-0.428825
O	-2.345073	-0.911520	-1.510889
N	-2.570166	1.468013	0.173540
N	-1.907196	2.395201	0.870964
N	-2.725028	3.281813	-1.011549
C	-1.856811	-0.888967	-0.180098
C	-1.819285	-2.290982	0.456179
C	-0.359654	-0.575261	-0.354109
C	-0.775390	-3.012725	-0.405450
C	0.194744	-1.912568	-0.889167
C	-3.133297	-3.043758	0.725294
C	-2.671817	0.101433	0.647721
C	0.368362	-0.124915	0.922219
C	-4.033702	-3.296660	-0.483919
C	-2.822940	-4.370565	1.417089
C	1.768297	0.333258	0.619872
C	-3.052209	2.011559	-0.946389
C	1.979394	1.521633	-0.078569
C	2.882738	-0.409357	0.995748
C	3.254340	1.953912	-0.403731
C	4.170156	0.006670	0.681695
C	-2.024712	3.463416	0.123229
C	4.344142	1.185938	-0.021320
H	-1.377558	-2.144797	1.449300
H	-0.252220	0.220518	-1.097402
H	-1.244307	-3.510578	-1.256179
H	-0.260599	-3.788195	0.162005
H	1.209926	-2.086957	-0.529505
H	0.257800	-1.900072	-1.977125
H	-3.710133	-2.444208	1.439223
H	-2.361321	0.102868	1.690986
H	-3.726056	-0.185425	0.635760
H	0.401689	-0.935767	1.654098
H	-0.166710	0.701910	1.392980
H	-3.218386	-1.313667	-1.534211
H	-4.829157	-3.995084	-0.217102
H	-4.549707	-2.398494	-0.833501
H	-3.495051	-3.735335	-1.325634
H	-2.333567	-5.075459	0.741748
H	-3.738923	-4.845869	1.772670
H	-2.170320	-4.232619	2.281688
H	-3.633645	1.463890	-1.669292
H	1.133010	2.130212	-0.375179
H	2.754031	-1.332188	1.548531
H	3.393258	2.878981	-0.946962
H	5.021880	-0.588384	0.982658
H	-1.592204	4.408901	0.412316

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	1.734874
O2	C6	1.417714
O2	H35	0.961739
N3	C12	1.450076
N3	N4	1.336266
N3	C17	1.334934
N4	C22	1.309199
N5	C22	1.345787
N5	C17	1.313331
C6	C7	1.540098
C6	C8	1.539536
C6	C12	1.526568
C7	C11	1.538090
C7	C9	1.533960
C7	H24	1.096714
C8	C10	1.543384
C8	C13	1.536825
C8	H25	1.094208
C9	C10	1.544502
C9	H26	1.091550
C9	H27	1.090123
C10	H28	1.091037
C10	H29	1.089855
C11	C14	1.528687
C11	C15	1.528175
C11	H30	1.096310
C12	H32	1.092635
C12	H31	1.088491
C13	C16	1.503713
C13	H33	1.092812
C13	H34	1.091585
C14	H37	1.093239
C14	H36	1.091667
C14	H38	1.091359
C15	H41	1.092004
C15	H39	1.091992
C15	H40	1.091502
C16	C18	1.394495
C16	C19	1.390949
C17	H42	1.077310
C18	C20	1.384949
C18	H43	1.083841
C19	C21	1.388939
C19	H44	1.083398
C20	C23	1.386972
C20	H45	1.081735
C21	C23	1.383898
C21	H46	1.081712
C22	H47	1.079155

Solvation input


CPCM Dielectric	-0.02776523Eh
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	-1400.16614141	Eh
Nuclear Repulsion	2114.49635305	Eh
Electronic Energy	-3514.66249446	Eh
One Electron Energy	-6113.08171747	Eh
Two Electron Energy	2598.41922301	Eh
Potential Energy	-2795.39875342	Eh
Kinetic Energy	1395.23261201	Eh
Virial Ratio	2.00353599
Dispersion correction	-0.027122977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.81890	32.94543	-1.87348
y	-32.93488	30.43908	-2.49580
z	4.71684	-3.76181	0.95503
μ [Debye]			8.29539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16614141	Eh
Final Single Point Energy	-1400.19326439
CPCM Dielectric	-0.02776523	Eh
Nuclear Repulsion	2114.49635305	Eh
Dispersion correction	-0.027122977	Eh

Report data

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