ipconazole_RSR_CONF177_octanol

Title:	ipconazole_RSR_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208184
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_RSR_CONF177_octanol
Cl	5.306475	3.271908	-0.520747
O	-1.862936	-1.214680	1.368715
N	-0.766808	-2.827267	-0.706187
N	0.377910	-2.663124	-1.374575
N	0.578093	-4.324368	0.111087
C	-1.916461	-0.753609	0.037034
C	-3.168039	0.116581	-0.236646
C	-0.705824	0.201245	-0.213284
C	-2.714828	1.520553	0.148717
C	-1.322524	1.592848	-0.459364
C	-4.497329	-0.372614	0.368388
C	-1.902050	-1.957820	-0.914053
C	0.326145	0.201581	0.923266
C	-4.742743	0.087563	1.805203
C	-5.666391	0.069415	-0.508374
C	1.563043	0.977137	0.564974
C	-0.630646	-3.816884	0.178031
C	1.829686	2.221394	1.127909
C	2.481614	0.462635	-0.349089
C	2.973609	2.936524	0.799481
C	3.630934	1.157933	-0.688626
C	1.152309	-3.583003	-0.855064
C	3.867649	2.394967	-0.107815
H	-3.294466	0.119084	-1.328018
H	-0.186174	-0.125985	-1.116498
H	-2.659781	1.627708	1.235356
H	-3.382940	2.301184	-0.219981
H	-1.400799	1.782637	-1.532806
H	-0.717590	2.401161	-0.045198
H	-4.502195	-1.471510	0.360857
H	-1.880566	-1.629667	-1.952372
H	-2.807205	-2.556789	-0.785677
H	0.617235	-0.823771	1.162299
H	-0.111316	0.619844	1.832460
H	-2.660604	-1.719917	1.561495
H	-3.918158	-0.139646	2.480700
H	-4.912415	1.165443	1.852384
H	-5.635713	-0.394382	2.208799
H	-5.588977	-0.336066	-1.518990
H	-5.709949	1.158143	-0.591072
H	-6.619924	-0.263686	-0.093470
H	-1.427353	-4.140536	0.828755
H	1.138387	2.646105	1.845948
H	2.301006	-0.504328	-0.804919
H	3.161169	3.901033	1.252056
H	4.334513	0.736001	-1.393666
H	2.169295	-3.724726	-1.188380

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	1.734866
O2	C6	1.410257
O2	H35	0.963692
N3	C12	1.444964
N3	N4	1.335689
N3	C17	1.334063
N4	C22	1.309871
N5	C22	1.346400
N5	C17	1.312658
C6	C8	1.562065
C6	C7	1.548735
C6	C12	1.534568
C7	C11	1.540256
C7	C9	1.524809
C7	H24	1.098673
C8	C10	1.541893
C8	C13	1.535157
C8	H25	1.092205
C9	C10	1.521019
C9	H26	1.093296
C9	H27	1.091649
C10	H28	1.092897
C10	H29	1.091260
C11	C14	1.528538
C11	C15	1.526698
C11	H30	1.098933
C12	H32	1.092955
C12	H31	1.089152
C13	C16	1.503255
C13	H33	1.092345
C13	H34	1.092222
C14	H37	1.092172
C14	H38	1.092042
C14	H36	1.089890
C15	H40	1.092733
C15	H41	1.091937
C15	H39	1.091674
C16	C19	1.394273
C16	C18	1.391463
C17	H42	1.078394
C18	C20	1.388465
C18	H43	1.083445
C19	C21	1.385518
C19	H44	1.084167
C20	C23	1.384116
C20	H45	1.081795
C21	C23	1.386949
C21	H46	1.081726
C22	H47	1.079558

Solvation input


CPCM Dielectric	-0.02862808Eh
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	-1400.16872679	Eh
Nuclear Repulsion	2110.55929505	Eh
Electronic Energy	-3510.72802183	Eh
One Electron Energy	-6105.42669106	Eh
Two Electron Energy	2594.69866923	Eh
Potential Energy	-2795.40217269	Eh
Kinetic Energy	1395.23344590	Eh
Virial Ratio	2.00353724
Dispersion correction	-0.026904050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.36598	45.12570	-3.24027
y	-3.95366	3.99677	0.04312
z	4.54642	-4.62500	-0.07858
μ [Debye]			8.23927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16872679	Eh
Final Single Point Energy	-1400.19563084
CPCM Dielectric	-0.02862808	Eh
Nuclear Repulsion	2110.55929505	Eh
Dispersion correction	-0.026904050	Eh

Report data

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