ipconazole_RSR_CONF157_octanol

Title:	ipconazole_RSR_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208193
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_CONF157_octanol
Cl	5.324074	3.243122	-0.807843
O	-2.014054	-1.019173	1.480977
N	-0.768095	-2.906669	-0.331409
N	0.428910	-2.793332	-0.913123
N	0.478708	-4.381579	0.661884
C	-1.903795	-0.733911	0.104634
C	-3.138376	0.092342	-0.306535
C	-0.689499	0.194570	-0.238909
C	-2.718762	1.525303	0.004551
C	-1.297605	1.581666	-0.538732
C	-4.507744	-0.363257	0.230468
C	-1.875513	-2.047929	-0.687853
C	0.375675	0.244569	0.863922
C	-4.860133	0.180921	1.612475
C	-5.602969	0.024559	-0.761607
C	1.605466	1.001183	0.447220
C	-0.722565	-3.855552	0.607299
C	2.491078	0.456601	-0.481219
C	1.894606	2.256691	0.971611
C	3.632685	1.136769	-0.873068
C	3.031833	2.955698	0.590609
C	1.142147	-3.697392	-0.289138
C	3.894145	2.386191	-0.330391
H	-3.183541	0.015983	-1.402053
H	-0.206424	-0.190447	-1.139660
H	-2.722556	1.705603	1.082487
H	-3.374458	2.270048	-0.450249
H	-1.321608	1.752759	-1.617317
H	-0.714715	2.398443	-0.109467
H	-4.506838	-1.457605	0.296607
H	-1.813246	-1.853892	-1.757762
H	-2.792727	-2.610955	-0.508276
H	0.691052	-0.767998	1.138732
H	-0.037651	0.702767	1.765746
H	-1.176304	-1.348071	1.822776
H	-5.808953	-0.241001	1.950828
H	-4.110095	-0.058894	2.363466
H	-4.983044	1.266242	1.597224
H	-5.634171	1.105828	-0.918559
H	-6.588670	-0.279234	-0.403023
H	-5.450503	-0.444840	-1.735569
H	-1.575846	-4.134497	1.206025
H	2.291338	-0.521600	-0.903999
H	1.227690	2.703142	1.699343
H	4.312230	0.693737	-1.588710
H	3.239453	3.929485	1.013544
H	2.178608	-3.872054	-0.533537

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	1.734067
O2	C6	1.409912
O2	H35	0.962718
N3	C12	1.445981
N3	N4	1.335686
N3	C17	1.335524
N4	C22	1.309729
N5	C22	1.346368
N5	C17	1.312532
C6	C8	1.566721
C6	C7	1.541410
C6	C12	1.534757
C7	C11	1.539841
C7	C9	1.525198
C7	H24	1.099104
C8	C10	1.543931
C8	C13	1.534057
C8	H25	1.092223
C9	C10	1.522505
C9	H26	1.092917
C9	H27	1.091524
C10	H28	1.092334
C10	H29	1.091400
C11	C15	1.527787
C11	C14	1.526516
C11	H30	1.096345
C12	H32	1.091113
C12	H31	1.089143
C13	C16	1.502828
C13	H33	1.095571
C13	H34	1.092735
C14	H38	1.092365
C14	H36	1.092136
C14	H37	1.088143
C15	H39	1.093046
C15	H40	1.092007
C15	H41	1.091871
C16	C18	1.393871
C16	C19	1.391003
C17	H42	1.079061
C18	C20	1.385439
C18	H43	1.084212
C19	C21	1.388185
C19	H44	1.083369
C20	C23	1.387053
C20	H45	1.081759
C21	C23	1.384255
C21	H46	1.081777
C22	H47	1.079115

Solvation input


CPCM Dielectric	-0.02439373Eh
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	-1400.16867008	Eh
Nuclear Repulsion	2107.74079056	Eh
Electronic Energy	-3507.90946064	Eh
One Electron Energy	-6099.40695649	Eh
Two Electron Energy	2591.49749585	Eh
Potential Energy	-2795.40650769	Eh
Kinetic Energy	1395.23783761	Eh
Virial Ratio	2.00353404
Dispersion correction	-0.026843904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.95289	45.12362	-1.82927
y	-3.60194	3.72347	0.12153
z	3.73718	-3.92199	-0.18481
μ [Debye]			4.68350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16867008	Eh
Final Single Point Energy	-1400.19551398
CPCM Dielectric	-0.02439373	Eh
Nuclear Repulsion	2107.74079056	Eh
Dispersion correction	-0.026843904	Eh

Report data

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