ipconazole_RSR_CONF113_octanol

Title:	ipconazole_RSR_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436562
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_RSR_CONF113_octanol
Cl	5.051538	3.375367	-0.540224
O	-2.063139	-1.466750	1.369162
N	-0.606252	-2.942999	-0.556056
N	0.493567	-2.770366	-1.295403
N	0.880092	-4.250552	0.337785
C	-1.983644	-0.958759	0.056424
C	-3.274757	-0.211237	-0.425939
C	-0.799911	0.038611	-0.168785
C	-2.748706	1.033594	-1.153257
C	-1.446331	1.393768	-0.449659
C	-4.322760	0.078555	0.665424
C	-1.823657	-2.206166	-0.815718
C	0.244242	0.062894	0.949095
C	-3.957609	1.183795	1.654148
C	-5.665550	0.411402	0.018454
C	1.438469	0.899895	0.584371
C	-0.359673	-3.824603	0.415078
C	2.382154	0.421441	-0.322986
C	1.633816	2.166475	1.125298
C	3.491538	1.172800	-0.675371
C	2.737309	2.936865	0.783801
C	1.356991	-3.573051	-0.723850
C	3.660709	2.429670	-0.114290
H	-3.788653	-0.858365	-1.145832
H	-0.288815	-0.269003	-1.086935
H	-3.468490	1.854769	-1.168776
H	-2.539160	0.790569	-2.198931
H	-0.806958	2.036878	-1.056450
H	-1.639759	1.933180	0.482017
H	-4.463860	-0.845439	1.233454
H	-1.819593	-1.934339	-1.870165
H	-2.666788	-2.879869	-0.652705
H	0.578296	-0.952011	1.177781
H	-0.194680	0.459516	1.869399
H	-2.052744	-0.749128	2.009519
H	-3.892090	2.160042	1.169359
H	-4.725809	1.263769	2.425783
H	-3.013038	1.021426	2.177947
H	-6.011940	-0.398518	-0.626544
H	-5.612881	1.317432	-0.589943
H	-6.434234	0.576330	0.776215
H	-1.101608	-4.131469	1.134286
H	2.252226	-0.559892	-0.764607
H	0.918690	2.566088	1.834212
H	4.216323	0.777955	-1.374615
H	2.871996	3.917502	1.220254
H	2.366706	-3.676118	-1.090995

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	1.734984
O2	H35	0.961845
O2	C6	1.409842
N3	C17	1.334589
N3	N4	1.336427
N3	C12	1.446521
N4	C22	1.310144
N5	C17	1.313173
N5	C22	1.346666
C6	C7	1.567940
C6	C12	1.530442
C6	C8	1.564190
C7	C11	1.540572
C7	H24	1.095951
C7	C9	1.534707
C8	C13	1.529870
C8	H25	1.094918
C8	C10	1.527481
C9	C10	1.523468
C9	H27	1.093803
C9	H26	1.092089
C10	H29	1.093801
C10	H28	1.091139
C11	C15	1.527234
C11	H30	1.093770
C11	C14	1.527241
C12	H32	1.091476
C12	H31	1.088928
C13	H33	1.092667
C13	C16	1.503254
C13	H34	1.094039
C14	H36	1.091958
C14	H38	1.092220
C14	H37	1.091764
C15	H40	1.092617
C15	H41	1.091915
C15	H39	1.091778
C16	C18	1.393828
C16	C19	1.391038
C17	H42	1.077912
C18	C20	1.385442
C18	H43	1.083940
C19	C21	1.388459
C19	H44	1.083353
C20	C23	1.386778
C20	H45	1.081738
C21	H46	1.081795
C21	C23	1.384371
C22	H47	1.079325

Solvation input


CPCM Dielectric	-0.02563881Eh
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	-1400.16739156	Eh
Nuclear Repulsion	2123.99879183	Eh
Electronic Energy	-3524.16618339	Eh
One Electron Energy	-6132.07210447	Eh
Two Electron Energy	2607.90592108	Eh
Potential Energy	-2795.39085105	Eh
Kinetic Energy	1395.22345948	Eh
Virial Ratio	2.00354347
Dispersion correction	-0.027639633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.68545	43.07025	-2.61520
y	-1.49845	2.25581	0.75736
z	4.23405	-4.00691	0.22715
μ [Debye]			6.94450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16739156	Eh
Final Single Point Energy	-1400.1950312
CPCM Dielectric	-0.02563881	Eh
Nuclear Repulsion	2123.99879183	Eh
Dispersion correction	-0.027639633	Eh

Report data

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