ipconazole_RRR_CONF20_water

Title:	ipconazole_RRR_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436665
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRR_CONF20_water
Cl	5.884907	1.865475	-0.336539
O	-2.438485	-1.215939	-1.433791
N	-2.554687	1.411209	-0.048374
N	-2.843798	1.591590	-1.341963
N	-2.122999	3.507645	-0.436647
C	-1.858725	-0.958613	-0.169129
C	-1.772412	-2.306194	0.581281
C	-0.372932	-0.565341	-0.360520
C	-0.459926	-2.946048	0.056529
C	0.240770	-1.889675	-0.808930
C	-2.959656	-3.274952	0.470495
C	-2.672615	0.106206	0.576605
C	0.313549	-0.045606	0.915929
C	-2.703415	-4.484731	1.368569
C	-4.314376	-2.672815	0.826689
C	1.710329	0.431976	0.637587
C	-2.121367	2.556826	0.470711
C	2.825054	-0.324083	0.986053
C	1.918398	1.647291	-0.012144
C	4.111613	0.107236	0.692325
C	3.193623	2.096814	-0.314670
C	-2.568349	2.859215	-1.525037
C	4.283535	1.316113	0.039853
H	-1.649813	-2.070351	1.645616
H	-0.284066	0.206361	-1.133289
H	-0.665563	-3.846315	-0.525430
H	0.172552	-3.259670	0.888092
H	1.325855	-1.908788	-0.699603
H	0.033772	-2.060142	-1.865245
H	-3.010187	-3.631819	-0.563259
H	-2.343350	0.213283	1.608209
H	-3.727121	-0.158322	0.605228
H	0.339326	-0.824785	1.681431
H	-0.247396	0.783778	1.349357
H	-2.542264	-0.369850	-1.892621
H	-2.660285	-4.188300	2.419765
H	-3.503865	-5.219831	1.268637
H	-1.767599	-4.992767	1.132738
H	-4.299658	-2.195885	1.809952
H	-5.077060	-3.453326	0.860187
H	-4.649295	-1.938337	0.095821
H	-1.836996	2.662993	1.505658
H	2.695993	-1.268567	1.500273
H	1.070296	2.264307	-0.286344
H	4.964404	-0.496605	0.970800
H	3.332722	3.044004	-0.817672
H	-2.698658	3.331960	-2.485523

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	1.734319
O2	C6	1.414817
O2	H35	0.968071
N3	C12	1.451736
N3	C17	1.330283
N3	N4	1.337720
N4	C22	1.310062
N5	C22	1.342904
N5	C17	1.314290
C6	C12	1.533746
C6	C7	1.544843
C6	C8	1.548830
C7	C11	1.536331
C7	C9	1.551579
C7	H24	1.097024
C8	C10	1.526945
C8	H25	1.095716
C8	C13	1.539709
C9	H27	1.090818
C9	H26	1.091533
C9	C10	1.534900
C10	H29	1.089820
C10	H28	1.090746
C11	C15	1.524700
C11	H30	1.094785
C11	C14	1.528320
C12	H31	1.088158
C12	H32	1.087556
C13	C16	1.502183
C13	H34	1.091053
C13	H33	1.092601
C14	H38	1.090628
C14	H37	1.091365
C14	H36	1.093044
C15	H39	1.092925
C15	H40	1.091790
C15	H41	1.088943
C16	C18	1.391282
C16	C19	1.393712
C17	H42	1.078542
C18	C20	1.388361
C18	H43	1.083111
C19	C21	1.385565
C19	H44	1.084053
C20	C23	1.384435
C20	H45	1.081399
C21	H46	1.081447
C21	C23	1.386755
C22	H47	1.078426

Solvation input


CPCM Dielectric	-0.02985071Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15920737	Eh
Nuclear Repulsion	2124.98762184	Eh
Electronic Energy	-3525.14682921	Eh
One Electron Energy	-6133.83258353	Eh
Two Electron Energy	2608.68575432	Eh
Potential Energy	-2795.42608616	Eh
Kinetic Energy	1395.26687879	Eh
Virial Ratio	2.00350637
Dispersion correction	-0.027249115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.23877	32.48816	-0.75061
y	-30.55580	29.70201	-0.85379
z	8.81040	-7.09524	1.71516
μ [Debye]			5.23026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15920737	Eh
Final Single Point Energy	-1400.18645649
CPCM Dielectric	-0.02985071	Eh
Nuclear Repulsion	2124.98762184	Eh
Dispersion correction	-0.027249115	Eh

Report data

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