ipconazole_RSR_CONF89_octanol

Title:	ipconazole_RSR_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208131
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_CONF89_octanol
Cl	5.291358	1.024957	1.233855
O	-1.528622	1.300901	1.086931
N	-0.212493	-1.955582	-0.061478
N	-1.076793	-2.970517	-0.134803
N	0.717367	-3.384854	-1.406968
C	-1.464795	0.233037	0.163736
C	-2.862351	-0.351940	-0.124562
C	-1.037463	0.819065	-1.203136
C	-3.491353	0.709009	-1.021628
C	-2.355317	1.092457	-1.969656
C	-3.691170	-0.816912	1.087930
C	-0.464773	-0.786307	0.747669
C	-0.143367	2.064354	-1.154012
C	-4.547708	0.271843	1.733832
C	-4.581459	-1.991416	0.690136
C	1.215818	1.840188	-0.552569
C	0.854034	-2.220527	-0.820493
C	1.534397	2.270471	0.732453
C	2.197809	1.166409	-1.276982
C	2.783324	2.028415	1.286353
C	3.449894	0.909029	-0.739700
C	-0.481265	-3.799059	-0.954410
C	3.731192	1.340707	0.546828
H	-2.694304	-1.234099	-0.751245
H	-0.485760	0.042610	-1.741388
H	-3.805394	1.575904	-0.437498
H	-4.372405	0.342623	-1.550854
H	-2.390544	0.483828	-2.874952
H	-2.427952	2.132860	-2.292296
H	-3.003824	-1.197553	1.854503
H	-0.812524	-1.133984	1.722862
H	0.493859	-0.297306	0.915362
H	-0.658324	2.874954	-0.636347
H	-0.013419	2.400953	-2.186470
H	-1.845579	0.968872	1.933228
H	-5.358828	0.586440	1.073827
H	-5.008955	-0.106227	2.648096
H	-3.991414	1.169514	2.004665
H	-3.984991	-2.834224	0.338118
H	-5.272641	-1.712010	-0.108992
H	-5.182250	-2.338579	1.533432
H	1.696384	-1.550961	-0.902693
H	0.798040	2.801642	1.320727
H	1.989085	0.835864	-2.288201
H	3.009108	2.372973	2.286575
H	4.194163	0.382799	-1.322203
H	-0.928044	-4.740657	-1.233460

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	1.733731
O2	C6	1.413045
O2	H35	0.962769
N3	C12	1.444150
N3	C17	1.335582
N3	N4	1.335097
N4	C22	1.308775
N5	C22	1.346511
N5	C17	1.310835
C6	C8	1.547379
C6	C12	1.542752
C6	C7	1.542231
C7	C11	1.540544
C7	C9	1.525118
C7	H24	1.095069
C8	C10	1.548882
C8	C13	1.533808
C8	H25	1.094063
C9	C10	1.528518
C9	H26	1.091484
C9	H27	1.091133
C10	H29	1.091701
C10	H28	1.091435
C11	C14	1.528474
C11	C15	1.526537
C11	H30	1.097710
C12	H31	1.092159
C12	H32	1.089136
C13	C16	1.503119
C13	H34	1.093689
C13	H33	1.090977
C14	H36	1.092014
C14	H37	1.091588
C14	H38	1.090242
C15	H40	1.092889
C15	H41	1.092071
C15	H39	1.090879
C16	C19	1.393936
C16	C18	1.392091
C17	H42	1.079180
C18	C20	1.387521
C18	H43	1.081864
C19	C21	1.386591
C19	H44	1.084154
C20	C23	1.385025
C20	H45	1.081731
C21	C23	1.385868
C21	H46	1.081741
C22	H47	1.078929

Solvation input


CPCM Dielectric	-0.02256559Eh
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	-1400.16619499	Eh
Nuclear Repulsion	2174.62613620	Eh
Electronic Energy	-3574.79233118	Eh
One Electron Energy	-6233.16057883	Eh
Two Electron Energy	2658.36824764	Eh
Potential Energy	-2795.41931133	Eh
Kinetic Energy	1395.25311634	Eh
Virial Ratio	2.00352128
Dispersion correction	-0.029001901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.85991	43.70655	-1.15336
y	0.31245	0.62011	0.93256
z	-2.55554	2.96936	0.41381
μ [Debye]			3.91401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16619499	Eh
Final Single Point Energy	-1400.19519689
CPCM Dielectric	-0.02256559	Eh
Nuclear Repulsion	2174.6261362	Eh
Dispersion correction	-0.029001901	Eh

Report data

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