ipconazole_RRR_CONF46_water

Title:	ipconazole_RRR_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436656
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_CONF46_water
Cl	6.105846	0.646874	-0.230158
O	-2.376281	-0.790565	-1.372316
N	-2.830575	1.602623	0.278502
N	-2.984212	1.909985	-1.013895
N	-2.583572	3.760667	0.177501
C	-2.001116	-0.765006	-0.013436
C	-2.252140	-2.146908	0.673474
C	-0.485493	-0.541419	0.179763
C	-1.062561	-2.352820	1.637995
C	-0.226064	-1.073262	1.581329
C	-2.510667	-3.331818	-0.271513
C	-2.896306	0.232622	0.746987
C	0.087309	0.849457	-0.097653
C	-1.343375	-3.717206	-1.175359
C	-2.952176	-4.543595	0.546708
C	1.590026	0.822757	-0.134381
C	-2.590153	2.712693	0.970109
C	2.344679	1.212516	0.968067
C	2.265569	0.372502	-1.266593
C	3.731373	1.160874	0.950179
C	3.650149	0.313610	-1.306095
C	-2.822180	3.210326	-1.023890
C	4.372773	0.710399	-0.191575
H	-3.167867	-2.056769	1.268280
H	-0.008360	-1.232703	-0.527072
H	-0.446572	-3.194780	1.316067
H	-1.394579	-2.585763	2.649558
H	-0.550723	-0.346699	2.332997
H	0.831570	-1.261203	1.769135
H	-3.351523	-3.054651	-0.913570
H	-2.652183	0.250771	1.807959
H	-3.931601	-0.103686	0.664795
H	-0.227974	1.555897	0.672391
H	-0.284747	1.224468	-1.054836
H	-2.523500	0.121266	-1.668367
H	-1.015139	-2.896871	-1.811350
H	-0.479848	-4.066375	-0.605871
H	-1.637462	-4.537816	-1.833120
H	-3.237379	-5.371566	-0.105024
H	-3.812351	-4.311261	1.177782
H	-2.153642	-4.906589	1.197596
H	-2.431632	2.714943	2.036885
H	1.846501	1.567355	1.862082
H	1.704754	0.064970	-2.141259
H	4.298913	1.471205	1.816929
H	4.155813	-0.033898	-2.196723
H	-2.883101	3.779883	-1.937584

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	1.734666
O2	C6	1.409949
O2	H35	0.969925
N3	C12	1.449380
N3	C17	1.329804
N3	N4	1.337298
N4	C22	1.310435
N5	C22	1.342814
N5	C17	1.313971
C6	C12	1.541061
C6	C7	1.563493
C6	C8	1.544160
C7	H24	1.095662
C7	C11	1.537481
C7	C9	1.545250
C8	C10	1.521364
C8	H25	1.097791
C8	C13	1.529574
C9	H26	1.091777
C9	C10	1.529773
C9	H27	1.089843
C10	H29	1.090496
C10	H28	1.094670
C11	C14	1.525789
C11	C15	1.527357
C11	H30	1.093662
C12	H31	1.088847
C12	H32	1.091648
C13	H33	1.091526
C13	H34	1.093279
C13	C16	1.503403
C14	H36	1.088656
C14	H37	1.091748
C14	H38	1.092034
C15	H40	1.091849
C15	H41	1.092280
C15	H39	1.091619
C16	C19	1.393195
C16	C18	1.391691
C17	H42	1.078492
C18	C20	1.387771
C18	H43	1.083215
C19	C21	1.386395
C19	H44	1.083573
C20	H45	1.081509
C20	C23	1.384891
C21	C23	1.386283
C21	H46	1.081516
C22	H47	1.078398

Solvation input


CPCM Dielectric	-0.03002712Eh
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	-1400.15770661	Eh
Nuclear Repulsion	2118.13274604	Eh
Electronic Energy	-3518.29045265	Eh
One Electron Energy	-6120.28222637	Eh
Two Electron Energy	2601.99177373	Eh
Potential Energy	-2795.42013978	Eh
Kinetic Energy	1395.26243318	Eh
Virial Ratio	2.00350850
Dispersion correction	-0.026955037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.18806	29.07939	-1.10867
y	-26.50522	25.93004	-0.57518
z	5.62893	-4.01109	1.61783
μ [Debye]			5.19507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15770661	Eh
Final Single Point Energy	-1400.18466164
CPCM Dielectric	-0.03002712	Eh
Nuclear Repulsion	2118.13274604	Eh
Dispersion correction	-0.026955037	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License