ipconazole_RSR_CONF293_octanol

Title:	ipconazole_RSR_CONF293_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208163
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_CONF293_octanol
Cl	5.344782	0.936851	1.053701
O	-1.699889	1.409039	1.014385
N	-0.201511	-1.853452	0.117605
N	-0.992562	-2.928468	0.094902
N	0.858947	-3.302796	-1.104326
C	-1.543094	0.291240	0.164786
C	-2.889891	-0.373887	-0.191519
C	-1.087783	0.849916	-1.200803
C	-3.553114	0.682382	-1.071190
C	-2.403045	1.207364	-1.937935
C	-3.746694	-0.994590	0.923002
C	-0.546588	-0.659867	0.855276
C	-0.137688	2.054075	-1.181474
C	-4.288577	-0.033363	1.981860
C	-4.911214	-1.760272	0.295632
C	1.231595	1.799538	-0.618570
C	0.900182	-2.094189	-0.597689
C	2.207736	1.178783	-1.395691
C	1.567044	2.162903	0.683511
C	3.472335	0.908955	-0.893711
C	2.826422	1.903472	1.204488
C	-0.320082	-3.768770	-0.649663
C	3.769527	1.271069	0.410670
H	-2.633225	-1.210840	-0.852551
H	-0.595417	0.038717	-1.746610
H	-3.973867	1.487104	-0.464930
H	-4.368285	0.274994	-1.669738
H	-2.414832	0.743329	-2.925357
H	-2.484309	2.283715	-2.101742
H	-3.124877	-1.737558	1.432748
H	-0.952036	-0.980548	1.817379
H	0.381363	-0.132096	1.067609
H	-0.609974	2.884534	-0.654513
H	-0.027269	2.380777	-2.219521
H	-2.105307	1.135297	1.842669
H	-4.762710	0.848455	1.547816
H	-5.046660	-0.535819	2.586033
H	-3.535194	0.304568	2.696761
H	-5.642592	-1.088954	-0.159706
H	-5.439127	-2.348892	1.048327
H	-4.568524	-2.450675	-0.477863
H	1.695067	-1.372938	-0.711695
H	1.983318	0.899436	-2.418821
H	0.831678	2.649394	1.311682
H	4.213706	0.425471	-1.515839
H	3.065027	2.192708	2.219308
H	-0.690721	-4.758191	-0.869333

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	1.733960
O2	C6	1.412755
O2	H35	0.961953
N3	C12	1.444950
N3	C17	1.335413
N3	N4	1.334892
N4	C22	1.308707
N5	C22	1.346833
N5	C17	1.311149
C6	C8	1.544105
C6	C7	1.543765
C6	C12	1.540911
C7	C11	1.536731
C7	C9	1.526234
C7	H24	1.096964
C8	C10	1.549531
C8	C13	1.533966
C8	H25	1.094702
C9	C10	1.532812
C9	H26	1.091862
C9	H27	1.090288
C10	H29	1.091773
C10	H28	1.091086
C11	C14	1.529305
C11	C15	1.528388
C11	H30	1.094760
C12	H31	1.092184
C12	H32	1.088449
C13	C16	1.502194
C13	H34	1.093832
C13	H33	1.091056
C14	H38	1.092184
C14	H37	1.091869
C14	H36	1.091237
C15	H39	1.092206
C15	H41	1.091965
C15	H40	1.091657
C16	C18	1.393594
C16	C19	1.392830
C17	H42	1.079371
C18	C20	1.387084
C18	H43	1.084063
C19	C21	1.387355
C19	H44	1.082606
C20	C23	1.385951
C20	H45	1.081865
C21	C23	1.385470
C21	H46	1.081873
C22	H47	1.079158

Solvation input


CPCM Dielectric	-0.02213936Eh
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	-1400.16503191	Eh
Nuclear Repulsion	2175.60293604	Eh
Electronic Energy	-3575.76796795	Eh
One Electron Energy	-6235.16813893	Eh
Two Electron Energy	2659.40017099	Eh
Potential Energy	-2795.40678003	Eh
Kinetic Energy	1395.24174813	Eh
Virial Ratio	2.00352862
Dispersion correction	-0.029068432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.66881	44.33210	-1.33671
y	0.53077	0.43246	0.96323
z	-2.62320	2.97539	0.35220
μ [Debye]			4.28250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16503191	Eh
Final Single Point Energy	-1400.19410034
CPCM Dielectric	-0.02213936	Eh
Nuclear Repulsion	2175.60293604	Eh
Dispersion correction	-0.029068432	Eh

Report data

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