ipconazole_RSR_CONF4_octanol

Title:	ipconazole_RSR_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208150
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_CONF4_octanol
Cl	5.139874	0.480307	0.903436
O	-1.342988	0.045140	1.134439
N	-0.057367	-1.975765	-0.544522
N	0.697921	-1.800388	0.545218
N	1.947269	-2.558132	-1.143168
C	-1.818047	-0.249243	-0.154222
C	-3.370526	-0.109602	-0.171720
C	-1.306800	0.746269	-1.254157
C	-3.637499	1.226650	-0.858549
C	-2.582822	1.240990	-1.952469
C	-4.102222	-0.366614	1.155424
C	-1.478692	-1.700314	-0.523992
C	-0.490629	1.921023	-0.698467
C	-4.157777	0.842916	2.084416
C	-5.520404	-0.863613	0.880150
C	0.909576	1.563921	-0.277888
C	0.703228	-2.423713	-1.543569
C	1.336842	1.678931	1.041626
C	1.830939	1.120138	-1.224313
C	2.633898	1.355594	1.414164
C	3.129494	0.789098	-0.874173
C	1.891890	-2.158568	0.139122
C	3.519780	0.908157	0.449438
H	-3.727253	-0.875993	-0.873262
H	-0.674698	0.222736	-1.977843
H	-3.487678	2.065711	-0.173897
H	-4.655462	1.305377	-1.244681
H	-2.871410	0.548499	-2.748740
H	-2.447943	2.218688	-2.419321
H	-3.574672	-1.169026	1.682415
H	-1.859657	-1.933963	-1.517529
H	-1.953160	-2.388183	0.180586
H	-1.017102	2.402562	0.127334
H	-0.421459	2.670723	-1.492710
H	-0.456999	-0.332478	1.244837
H	-4.572694	0.556751	3.053460
H	-3.177035	1.279559	2.263824
H	-4.804214	1.627323	1.683650
H	-6.061300	-1.052035	1.810144
H	-5.518609	-1.795004	0.309888
H	-6.100075	-0.131579	0.312190
H	0.311190	-2.643920	-2.524210
H	0.648932	2.029773	1.800908
H	1.538554	1.030212	-2.263788
H	2.943065	1.451606	2.446520
H	3.824395	0.441932	-1.626543
H	2.748857	-2.126230	0.793207

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	1.736051
O2	C6	1.404631
O2	H35	0.969412
N3	C12	1.447916
N3	N4	1.337442
N3	C17	1.333138
N4	C22	1.311018
N5	C22	1.344242
N5	C17	1.313784
C6	C8	1.569164
C6	C7	1.558845
C6	C12	1.535415
C7	C11	1.537122
C7	C9	1.525968
C7	H24	1.098531
C8	C10	1.536431
C8	C13	1.534592
C8	H25	1.094240
C9	C10	1.519609
C9	H26	1.093260
C9	H27	1.091579
C10	H28	1.094018
C10	H29	1.091804
C11	C15	1.527751
C11	C14	1.526131
C11	H30	1.095397
C12	H32	1.093030
C12	H31	1.089423
C13	C16	1.504986
C13	H34	1.094375
C13	H33	1.091330
C14	H38	1.092606
C14	H36	1.092288
C14	H37	1.088439
C15	H41	1.092918
C15	H39	1.092227
C15	H40	1.092104
C16	C19	1.393404
C16	C18	1.391726
C17	H42	1.078815
C18	C20	1.387691
C18	H43	1.082968
C19	C21	1.385074
C19	H44	1.083552
C20	C23	1.384082
C20	H45	1.081925
C21	C23	1.385079
C21	H46	1.081421
C22	H47	1.078548

Solvation input


CPCM Dielectric	-0.02325919Eh
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	-1400.16723897	Eh
Nuclear Repulsion	2215.07532284	Eh
Electronic Energy	-3615.24256181	Eh
One Electron Energy	-6314.77440073	Eh
Two Electron Energy	2699.53183892	Eh
Potential Energy	-2795.40796044	Eh
Kinetic Energy	1395.24072147	Eh
Virial Ratio	2.00353094
Dispersion correction	-0.030468290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.52967	47.37041	-2.15926
y	4.33947	-4.39179	-0.05232
z	-2.57385	1.16402	-1.40982
μ [Debye]			6.55605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16723897	Eh
Final Single Point Energy	-1400.19770726
CPCM Dielectric	-0.02325919	Eh
Nuclear Repulsion	2215.07532284	Eh
Dispersion correction	-0.030468290	Eh

Report data

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