ipconazole_RSR_CONF128_octanol

Title:	ipconazole_RSR_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208199
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_CONF128_octanol
Cl	5.115295	4.538977	-0.355726
O	-0.828177	-1.499159	1.468295
N	-1.457912	-3.535498	-0.520650
N	-2.467984	-3.678568	-1.382142
N	-2.658190	-5.154937	0.287879
C	-0.819185	-1.206118	0.090514
C	-2.148645	-0.578323	-0.459949
C	0.293944	-0.165067	-0.219587
C	-1.771107	0.833491	-0.916114
C	-0.318464	0.678227	-1.339567
C	-3.393883	-0.685964	0.434520
C	-0.463064	-2.496989	-0.670778
C	0.691704	0.680386	1.001763
C	-3.427310	0.296483	1.603621
C	-4.656981	-0.529067	-0.408045
C	1.789780	1.653479	0.678041
C	-1.586250	-4.420742	0.471972
C	3.106630	1.215652	0.548081
C	1.529264	3.006756	0.481783
C	4.132572	2.091716	0.231034
C	2.541639	3.901306	0.163110
C	-3.160519	-4.658597	-0.858669
C	3.838798	3.433132	0.038931
H	-2.390732	-1.133172	-1.371586
H	1.198735	-0.674023	-0.570206
H	-1.849524	1.557458	-0.101590
H	-2.410998	1.194295	-1.722907
H	-0.264733	0.136261	-2.288350
H	0.198026	1.626624	-1.493827
H	-3.435943	-1.704398	0.845772
H	0.483897	-2.888923	-0.297298
H	-0.343929	-2.307042	-1.737002
H	1.031786	0.022587	1.802607
H	-0.171336	1.222306	1.395622
H	-1.669938	-1.895848	1.714899
H	-2.509609	0.292475	2.191274
H	-3.592756	1.319846	1.261320
H	-4.248509	0.052094	2.280208
H	-4.707088	0.456750	-0.875980
H	-5.553911	-0.643798	0.203705
H	-4.702170	-1.277789	-1.201050
H	-0.878961	-4.504863	1.282444
H	3.344124	0.169682	0.704291
H	0.516893	3.379392	0.583319
H	5.148563	1.731440	0.139968
H	2.316317	4.949205	0.016440
H	-4.057240	-5.035029	-1.326183

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	1.734385
O2	C6	1.408629
O2	H35	0.962672
N3	C12	1.445947
N3	C17	1.336198
N3	N4	1.335246
N4	C22	1.309231
N5	C22	1.346573
N5	C17	1.312245
C6	C7	1.569904
C6	C8	1.555315
C6	C12	1.540369
C7	C11	1.536971
C7	C9	1.530961
C7	H24	1.094324
C8	C13	1.537758
C8	C10	1.529884
C8	H25	1.095727
C9	C10	1.521049
C9	H26	1.092578
C9	H27	1.091126
C10	H28	1.093985
C10	H29	1.090878
C11	C14	1.527454
C11	C15	1.526417
C11	H30	1.099138
C12	H31	1.090795
C12	H32	1.089544
C13	C16	1.502490
C13	H34	1.092538
C13	H33	1.090737
C14	H38	1.091725
C14	H37	1.091702
C14	H36	1.089737
C15	H39	1.092387
C15	H40	1.091735
C15	H41	1.091551
C16	C18	1.393799
C16	C19	1.392029
C17	H42	1.078981
C18	C20	1.385844
C18	H43	1.083909
C19	C21	1.388047
C19	H44	1.083542
C20	C23	1.386580
C20	H45	1.081818
C21	C23	1.384640
C21	H46	1.081838
C22	H47	1.079064

Solvation input


CPCM Dielectric	-0.02520262Eh
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	-1400.16702361	Eh
Nuclear Repulsion	2092.22031093	Eh
Electronic Energy	-3492.38733454	Eh
One Electron Energy	-6068.19913424	Eh
Two Electron Energy	2575.81179970	Eh
Potential Energy	-2795.39979712	Eh
Kinetic Energy	1395.23277351	Eh
Virial Ratio	2.00353651
Dispersion correction	-0.027225905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.77497	33.59979	-0.17518
y	-9.65925	9.83812	0.17888
z	1.82695	-1.82005	0.00690
μ [Debye]			0.63664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16702361	Eh
Final Single Point Energy	-1400.19424952
CPCM Dielectric	-0.02520262	Eh
Nuclear Repulsion	2092.22031093	Eh
Dispersion correction	-0.027225905	Eh

Report data

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