ipconazole_RSR_CONF263_water

Title:	ipconazole_RSR_CONF263_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436489
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_CONF263_water
Cl	4.923276	4.792075	-0.539260
O	-0.993500	-1.309490	1.498040
N	-1.388749	-3.320856	-0.501710
N	-2.195900	-3.737731	-1.482338
N	-2.450473	-5.024323	0.336961
C	-0.975356	-0.932123	0.135842
C	-2.292061	-0.274356	-0.335618
C	0.028751	0.222607	-0.090060
C	-2.213233	1.147316	0.256481
C	-0.716032	1.449889	0.448593
C	-3.645461	-0.977491	-0.132562
C	-0.534878	-2.162088	-0.651944
C	1.408863	0.019766	0.533964
C	-4.019051	-1.330289	1.305650
C	-4.752179	-0.121931	-0.750192
C	2.308427	1.196586	0.280126
C	-1.552938	-4.095002	0.570435
C	2.875832	1.398744	-0.976530
C	2.572783	2.130964	1.276915
C	3.678985	2.497731	-1.238086
C	3.374105	3.238543	1.036373
C	-2.810160	-4.753106	-0.930739
C	3.919952	3.412584	-0.224226
H	-2.173811	-0.170515	-1.421204
H	0.153032	0.337627	-1.173579
H	-2.747238	1.213519	1.207669
H	-2.691218	1.867425	-0.406666
H	-0.407852	2.360986	-0.062939
H	-0.481824	1.598885	1.506407
H	-3.621905	-1.910536	-0.699057
H	0.472180	-2.455553	-0.350968
H	-0.496976	-1.927776	-1.713651
H	1.878228	-0.881008	0.128827
H	1.305622	-0.134109	1.609647
H	-1.476148	-0.651804	2.009766
H	-3.371042	-2.091549	1.735579
H	-4.007078	-0.459747	1.966282
H	-5.035867	-1.727029	1.332445
H	-4.921513	0.796225	-0.183894
H	-5.696279	-0.669267	-0.766951
H	-4.520048	0.161351	-1.778950
H	-0.995957	-3.967021	1.483262
H	2.693676	0.684722	-1.771051
H	2.149876	1.996928	2.265072
H	4.112606	2.635204	-2.219350
H	3.567881	3.952283	1.825554
H	-3.546248	-5.327314	-1.471029

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	1.734618
O2	C6	1.413619
O2	H35	0.962997
N3	N4	1.336753
N3	C17	1.332575
N3	C12	1.447207
N4	C22	1.308649
N5	C17	1.312904
N5	C22	1.345361
C6	C8	1.546824
C6	C12	1.525595
C6	C7	1.545524
C7	C11	1.538610
C7	C9	1.542059
C7	H24	1.096933
C8	C13	1.528156
C8	H25	1.096672
C8	C10	1.533320
C9	H26	1.092842
C9	H27	1.089399
C9	C10	1.539503
C10	H29	1.093629
C10	H28	1.089375
C11	C15	1.529142
C11	H30	1.091808
C11	C14	1.527249
C12	H32	1.087916
C12	H31	1.091272
C13	C16	1.502849
C13	H33	1.093542
C13	H34	1.091527
C14	H36	1.088242
C14	H38	1.091804
C14	H37	1.092896
C15	H41	1.092006
C15	H40	1.091413
C15	H39	1.091961
C16	C18	1.393557
C16	C19	1.391594
C17	H42	1.076968
C18	C20	1.386088
C18	H43	1.083638
C19	C21	1.388059
C19	H44	1.083176
C20	C23	1.386699
C20	H45	1.081575
C21	H46	1.081564
C21	C23	1.384684
C22	H47	1.078635

Solvation input


CPCM Dielectric	-0.03039666Eh
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	-1400.15717573	Eh
Nuclear Repulsion	2087.49689552	Eh
Electronic Energy	-3487.65407125	Eh
One Electron Energy	-6058.67826681	Eh
Two Electron Energy	2571.02419556	Eh
Potential Energy	-2795.42244400	Eh
Kinetic Energy	1395.26526827	Eh
Virial Ratio	2.00350608
Dispersion correction	-0.027089623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.91304	34.97030	0.05726
y	-10.97428	12.09709	1.12281
z	4.16905	-3.97659	0.19246
μ [Debye]			2.89923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15717573	Eh
Final Single Point Energy	-1400.18426535
CPCM Dielectric	-0.03039666	Eh
Nuclear Repulsion	2087.49689552	Eh
Dispersion correction	-0.027089623	Eh

Report data

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