ipconazole_RSR_CONF238_octanol

Title:	ipconazole_RSR_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208175
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_CONF238_octanol
Cl	5.434825	2.798967	-1.280675
O	-2.453097	0.364874	1.869045
N	-0.866497	-2.718733	0.615775
N	0.466444	-2.716083	0.532008
N	-0.388664	-4.329074	-0.761272
C	-1.849277	-0.399840	0.847480
C	-2.802442	-0.456796	-0.369103
C	-0.604406	0.311075	0.284776
C	-2.357320	0.692303	-1.308678
C	-1.212468	1.404065	-0.586151
C	-4.308646	-0.523622	-0.052575
C	-1.575127	-1.787225	1.460575
C	0.392834	0.798903	1.335373
C	-4.971640	0.817297	0.262236
C	-5.048730	-1.185295	-1.213650
C	1.658175	1.310167	0.707136
C	-1.360854	-3.688093	-0.158905
C	2.625330	0.417708	0.248511
C	1.884927	2.671786	0.533382
C	3.786606	0.864050	-0.362116
C	3.040434	3.139156	-0.077299
C	0.707614	-3.693354	-0.304513
C	3.983876	2.227472	-0.520358
H	-2.565001	-1.393517	-0.884163
H	-0.085773	-0.394231	-0.373960
H	-3.167181	1.377197	-1.559793
H	-2.001344	0.279445	-2.254349
H	-0.490988	1.848993	-1.272728
H	-1.596936	2.211102	0.044026
H	-4.436880	-1.170389	0.823359
H	-2.522312	-2.249715	1.742848
H	-0.990433	-1.682384	2.376398
H	0.644474	-0.018069	2.018237
H	-0.055063	1.592786	1.938705
H	-1.871367	0.383486	2.637320
H	-4.431844	1.396007	1.008038
H	-5.074196	1.437128	-0.630967
H	-5.981992	0.652175	0.642899
H	-4.914429	-0.624385	-2.142354
H	-6.122393	-1.238604	-1.020517
H	-4.698605	-2.204325	-1.392574
H	-2.416826	-3.893842	-0.243030
H	2.468696	-0.647950	0.371698
H	1.150997	3.389031	0.880899
H	4.528386	0.156352	-0.707566
H	3.198926	4.201952	-0.202120
H	1.712299	-3.963208	-0.591126

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	1.734918
O2	C6	1.411730
O2	H35	0.963848
N3	C12	1.443451
N3	C17	1.335731
N3	N4	1.335573
N4	C22	1.308812
N5	C22	1.347069
N5	C17	1.311052
C6	C7	1.546558
C6	C12	1.541389
C6	C8	1.540045
C7	C9	1.549633
C7	C11	1.540554
C7	H24	1.095039
C8	C13	1.528469
C8	C10	1.524100
C8	H25	1.095614
C9	C10	1.529489
C9	H27	1.091542
C9	H26	1.089960
C10	H29	1.093731
C10	H28	1.090817
C11	C14	1.528637
C11	C15	1.527623
C11	H30	1.096363
C12	H32	1.091600
C12	H31	1.091208
C13	C16	1.502385
C13	H33	1.094107
C13	H34	1.093102
C14	H38	1.092237
C14	H37	1.092026
C14	H36	1.087431
C15	H39	1.093228
C15	H41	1.092256
C15	H40	1.092197
C16	C18	1.393631
C16	C19	1.391263
C17	H42	1.079114
C18	C20	1.385875
C18	H43	1.084129
C19	C21	1.388007
C19	H44	1.083449
C20	C23	1.386678
C20	H45	1.081855
C21	C23	1.384757
C21	H46	1.081774
C22	H47	1.079055

Solvation input


CPCM Dielectric	-0.02605354Eh
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	-1400.16875514	Eh
Nuclear Repulsion	2114.33884149	Eh
Electronic Energy	-3514.50759663	Eh
One Electron Energy	-6112.74194699	Eh
Two Electron Energy	2598.23435035	Eh
Potential Energy	-2795.40442706	Eh
Kinetic Energy	1395.23567192	Eh
Virial Ratio	2.00353566
Dispersion correction	-0.027168299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.98862	43.47028	-1.51834
y	-4.50470	4.57065	0.06595
z	2.89245	-1.65308	1.23936
μ [Debye]			4.98459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16875514	Eh
Final Single Point Energy	-1400.19592344
CPCM Dielectric	-0.02605354	Eh
Nuclear Repulsion	2114.33884149	Eh
Dispersion correction	-0.027168299	Eh

Report data

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