ipconazole_RSR_CONF107_water

Title:	ipconazole_RSR_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208116
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_CONF107_water
Cl	5.307784	3.356807	-0.445253
O	-1.866743	-1.324654	1.354863
N	-0.878721	-2.873100	-0.852895
N	0.305715	-2.739726	-1.458747
N	0.321033	-4.529449	-0.107684
C	-1.855135	-0.771346	0.057316
C	-3.094932	0.161601	-0.092389
C	-0.604275	0.136263	-0.221269
C	-2.518313	1.573193	0.012899
C	-1.194243	1.458319	-0.719296
C	-4.287953	-0.106628	0.834065
C	-1.937680	-1.897043	-0.989678
C	0.301476	0.338394	1.002571
C	-5.357777	0.965551	0.632825
C	-4.917429	-1.480781	0.621023
C	1.549193	1.098990	0.652220
C	-0.848945	-3.938624	-0.049624
C	1.753717	2.402668	1.091954
C	2.535144	0.509191	-0.137629
C	2.904451	3.105778	0.760833
C	3.689900	1.193483	-0.480902
C	0.984788	-3.751541	-0.981930
C	3.864229	2.492130	-0.025691
H	-3.458516	0.045389	-1.123702
H	0.010699	-0.314828	-1.002362
H	-2.361556	1.846238	1.062144
H	-3.171674	2.329548	-0.421869
H	-1.377127	1.405270	-1.795903
H	-0.528349	2.307576	-0.556722
H	-3.945933	-0.039056	1.871205
H	-1.887344	-1.485799	-1.996627
H	-2.883519	-2.430364	-0.904042
H	0.613546	-0.625788	1.413624
H	-0.233983	0.856962	1.800906
H	-1.031766	-1.766813	1.534795
H	-6.231937	0.758141	1.252843
H	-5.005257	1.962254	0.898915
H	-5.694490	0.998927	-0.406748
H	-5.263804	-1.599355	-0.408841
H	-5.785730	-1.608723	1.270278
H	-4.233491	-2.299119	0.840841
H	-1.697164	-4.260205	0.534300
H	1.006652	2.885848	1.709706
H	2.405875	-0.507462	-0.492181
H	3.045247	4.117806	1.115604
H	4.444628	0.717311	-1.091992
H	2.002447	-3.939763	-1.286055

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	1.734229
O2	C6	1.410643
O2	H35	0.961804
N3	C12	1.446648
N3	N4	1.337062
N3	C17	1.334718
N4	C22	1.308535
N5	C22	1.345369
N5	C17	1.311981
C6	C8	1.570355
C6	C7	1.558813
C6	C12	1.539547
C7	C11	1.534133
C7	C9	1.528452
C7	H24	1.099684
C8	C13	1.535912
C8	C10	1.530988
C8	H25	1.091688
C9	C10	1.517388
C9	H26	1.095464
C9	H27	1.089943
C10	H28	1.093318
C10	H29	1.091367
C11	C14	1.527936
C11	C15	1.526409
C11	H30	1.094168
C12	H32	1.089209
C12	H31	1.088853
C13	C16	1.502681
C13	H33	1.093617
C13	H34	1.092231
C14	H38	1.093253
C14	H36	1.091603
C14	H37	1.090179
C15	H39	1.093003
C15	H40	1.091718
C15	H41	1.088930
C16	C19	1.394211
C16	C18	1.390961
C17	H42	1.078822
C18	C20	1.388594
C18	H43	1.083137
C19	C21	1.385479
C19	H44	1.084436
C20	C23	1.384326
C20	H45	1.081613
C21	C23	1.387116
C21	H46	1.081566
C22	H47	1.078679

Solvation input


CPCM Dielectric	-0.02814369Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15691192	Eh
Nuclear Repulsion	2108.04475087	Eh
Electronic Energy	-3508.20166279	Eh
One Electron Energy	-6099.95944309	Eh
Two Electron Energy	2591.75778030	Eh
Potential Energy	-2795.41874972	Eh
Kinetic Energy	1395.26183779	Eh
Virial Ratio	2.00350836
Dispersion correction	-0.026772317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.16220	44.25539	-1.90681
y	-4.99747	5.31797	0.32050
z	4.21935	-4.26453	-0.04518
μ [Debye]			4.91606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15691192	Eh
Final Single Point Energy	-1400.18368424
CPCM Dielectric	-0.02814369	Eh
Nuclear Repulsion	2108.04475087	Eh
Dispersion correction	-0.026772317	Eh

Report data

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