ipconazole_RSR_CONF11_water

Title:	ipconazole_RSR_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208114
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_CONF11_water
Cl	5.197347	0.482946	0.717348
O	-1.404533	-0.319683	1.339624
N	0.039240	-1.927614	-0.688660
N	0.837452	-1.877811	0.384052
N	2.043600	-2.256126	-1.463144
C	-1.859071	-0.443855	0.012445
C	-3.416524	-0.497765	-0.023851
C	-1.432823	0.737461	-0.926872
C	-3.770131	0.207423	-1.337325
C	-2.737752	1.314386	-1.488983
C	-4.151756	0.027189	1.222560
C	-1.393549	-1.793107	-0.566803
C	-0.584258	1.838906	-0.285324
C	-4.044683	1.525005	1.485281
C	-5.623215	-0.377109	1.155852
C	0.851981	1.486991	-0.017535
C	0.774250	-2.143582	-1.778489
C	1.721732	1.240263	-1.078159
C	1.363650	1.429044	1.275444
C	3.056232	0.939847	-0.863425
C	2.697769	1.129622	1.512650
C	2.026300	-2.068412	-0.131619
C	3.532740	0.884848	0.436682
H	-3.715410	-1.550123	-0.093350
H	-0.858999	0.325000	-1.764132
H	-4.795686	0.579538	-1.361965
H	-3.682341	-0.497953	-2.168121
H	-2.621769	1.646268	-2.521893
H	-3.035053	2.192181	-0.911101
H	-3.721284	-0.490488	2.083976
H	-1.810908	-1.943534	-1.561935
H	-1.757842	-2.604870	0.065568
H	-1.058602	2.188539	0.632952
H	-0.600278	2.690200	-0.972529
H	-0.469186	-0.567369	1.372152
H	-3.012839	1.866052	1.563221
H	-4.536482	2.112544	0.707297
H	-4.536781	1.773993	2.427854
H	-5.739091	-1.455841	1.033988
H	-6.142887	0.105103	0.325043
H	-6.147303	-0.092869	2.070066
H	0.346660	-2.228286	-2.765053
H	1.356328	1.287167	-2.097379
H	0.714904	1.626488	2.120090
H	3.713783	0.748508	-1.700429
H	3.075449	1.087252	2.525343
H	2.912479	-2.093165	0.482115

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	1.735285
O2	C6	1.408342
O2	H35	0.968132
N3	C12	1.444239
N3	N4	1.338034
N3	C17	1.332145
N4	C22	1.309811
N5	C22	1.344803
N5	C17	1.312767
C6	C8	1.568283
C6	C7	1.558808
C6	C12	1.540364
C7	C11	1.539378
C7	C9	1.532169
C7	H24	1.096184
C8	C10	1.533509
C8	C13	1.531283
C8	H25	1.095629
C9	C10	1.521241
C9	H27	1.093382
C9	H26	1.091256
C10	H29	1.092181
C10	H28	1.091101
C11	C15	1.527448
C11	C14	1.524447
C11	H30	1.093313
C12	H32	1.091587
C12	H31	1.089543
C13	C16	1.502777
C13	H34	1.094170
C13	H33	1.091089
C14	H38	1.092062
C14	H37	1.091937
C14	H36	1.089536
C15	H40	1.092168
C15	H39	1.091760
C15	H41	1.091443
C16	C18	1.393652
C16	C19	1.391746
C17	H42	1.078572
C18	C20	1.384648
C18	H43	1.083757
C19	C21	1.387730
C19	H44	1.083182
C20	C23	1.385772
C20	H45	1.081462
C21	C23	1.383762
C21	H46	1.081658
C22	H47	1.078237

Solvation input


CPCM Dielectric	-0.02824185Eh
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	-1400.15570218	Eh
Nuclear Repulsion	2222.01904993	Eh
Electronic Energy	-3622.17475211	Eh
One Electron Energy	-6328.61678534	Eh
Two Electron Energy	2706.44203323	Eh
Potential Energy	-2795.42178454	Eh
Kinetic Energy	1395.26608236	Eh
Virial Ratio	2.00350444
Dispersion correction	-0.031098814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.26436	47.97752	-2.28684
y	5.65645	-5.58181	0.07464
z	-1.73484	0.36835	-1.36649
μ [Debye]			6.77402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15570218	Eh
Final Single Point Energy	-1400.18680099
CPCM Dielectric	-0.02824185	Eh
Nuclear Repulsion	2222.01904993	Eh
Dispersion correction	-0.031098814	Eh

Report data

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