ipconazole_RSR_CONF55_octanol

Title:	ipconazole_RSR_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208146
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_CONF55_octanol
Cl	5.451227	3.111378	-0.847975
O	-2.243548	-0.004380	2.078040
N	-0.964420	-2.744198	0.049416
N	0.333733	-2.728837	-0.263912
N	-0.780078	-4.098258	-1.638910
C	-1.787192	-0.501341	0.834410
C	-2.809335	-0.261144	-0.311697
C	-0.538934	0.271587	0.360050
C	-2.367832	1.078178	-0.965141
C	-1.133218	1.557061	-0.198357
C	-4.300209	-0.259830	0.063998
C	-1.496961	-1.978560	1.150151
C	0.544020	0.455121	1.420154
C	-5.147915	-0.126046	-1.200940
C	-4.766736	-1.492898	0.831662
C	1.769365	1.124250	0.864562
C	-1.613682	-3.568409	-0.777461
C	2.025820	2.472795	1.092270
C	2.673687	0.405768	0.084608
C	3.150996	3.093877	0.568189
C	3.804091	1.006694	-0.446771
C	0.397201	-3.549753	-1.281231
C	4.034240	2.351224	-0.197281
H	-2.667839	-1.058246	-1.050676
H	-0.107136	-0.280860	-0.480877
H	-3.163292	1.824955	-0.942527
H	-2.120728	0.922321	-2.016379
H	-0.433877	2.108022	-0.827533
H	-1.413074	2.239452	0.612957
H	-4.495451	0.619242	0.689959
H	-2.403582	-2.480191	1.482516
H	-0.783693	-2.045285	1.972488
H	0.830124	-0.519079	1.825807
H	0.155100	1.040664	2.255660
H	-2.446608	0.933344	1.996369
H	-4.888226	0.748906	-1.798289
H	-5.033484	-1.004370	-1.842073
H	-6.207438	-0.041006	-0.951355
H	-4.561699	-2.413962	0.279234
H	-5.847316	-1.454361	0.986112
H	-4.311651	-1.574756	1.816892
H	-2.674072	-3.756810	-0.708498
H	1.340878	3.056751	1.695538
H	2.495274	-0.646098	-0.108854
H	3.334385	4.142505	0.761192
H	4.498975	0.430947	-1.043508
H	1.328266	-3.767810	-1.781035

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	1.734673
O2	C6	1.414866
O2	H35	0.962928
N3	C12	1.442712
N3	C17	1.335886
N3	N4	1.335519
N4	C22	1.308766
N5	C22	1.347137
N5	C17	1.310622
C6	C7	1.554359
C6	C8	1.542914
C6	C12	1.538214
C7	C9	1.554251
C7	C11	1.537483
C7	H24	1.096122
C8	C13	1.526530
C8	C10	1.522312
C8	H25	1.094900
C9	C10	1.530215
C9	H26	1.091304
C9	H27	1.091079
C10	H29	1.096452
C10	H28	1.090183
C11	C14	1.528585
C11	C15	1.525586
C11	H30	1.096683
C12	H32	1.090615
C12	H31	1.088146
C13	C16	1.502627
C13	H33	1.093378
C13	H34	1.091874
C14	H37	1.093435
C14	H38	1.091839
C14	H36	1.090782
C15	H39	1.093424
C15	H40	1.092242
C15	H41	1.088339
C16	C19	1.393680
C16	C18	1.391472
C17	H42	1.079202
C18	C20	1.387957
C18	H43	1.083551
C19	C21	1.386106
C19	H44	1.084288
C20	C23	1.384774
C20	H45	1.081898
C21	C23	1.386714
C21	H46	1.081870
C22	H47	1.078997

Solvation input


CPCM Dielectric	-0.02511654Eh
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	-1400.16926143	Eh
Nuclear Repulsion	2114.58877463	Eh
Electronic Energy	-3514.75803606	Eh
One Electron Energy	-6113.14945351	Eh
Two Electron Energy	2598.39141745	Eh
Potential Energy	-2795.40434801	Eh
Kinetic Energy	1395.23508658	Eh
Virial Ratio	2.00353645
Dispersion correction	-0.027314811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.92404	42.92049	-2.00355
y	-6.90242	7.57234	0.66992
z	3.63049	-2.89838	0.73211
μ [Debye]			5.68307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16926143	Eh
Final Single Point Energy	-1400.19657624
CPCM Dielectric	-0.02511654	Eh
Nuclear Repulsion	2114.58877463	Eh
Dispersion correction	-0.027314811	Eh

Report data

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