ipconazole_RSR_CONF103_water

Title:	ipconazole_RSR_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436517
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_RSR_CONF103_water
Cl	5.388664	3.142663	-0.965795
O	-2.273311	0.060551	2.048676
N	-0.958024	-2.798614	0.224644
N	0.354891	-2.863058	-0.016409
N	-0.768928	-4.149486	-1.470587
C	-1.768398	-0.515891	0.856837
C	-2.715453	-0.346758	-0.345330
C	-0.523926	0.246691	0.367847
C	-2.531064	1.130085	-0.740015
C	-1.115481	1.517958	-0.258754
C	-4.162039	-0.850200	-0.230514
C	-1.514287	-1.969113	1.267020
C	0.538605	0.498377	1.433331
C	-5.063209	-0.085722	0.736007
C	-4.799926	-0.874486	-1.618602
C	1.755743	1.162570	0.855326
C	-1.608734	-3.564635	-0.650668
C	1.986559	2.524504	1.021695
C	2.673252	0.426939	0.107113
C	3.097591	3.142954	0.464735
C	3.789842	1.024415	-0.456235
C	0.415341	-3.682363	-1.034718
C	3.991882	2.383733	-0.270729
H	-2.259670	-0.934979	-1.151396
H	-0.068807	-0.345403	-0.431503
H	-3.283943	1.767810	-0.271855
H	-2.647410	1.264133	-1.814872
H	-0.490967	1.889249	-1.070602
H	-1.163809	2.323477	0.479663
H	-4.123536	-1.888845	0.119789
H	-2.449675	-2.430177	1.585834
H	-0.836656	-2.010416	2.119874
H	0.833584	-0.451323	1.887713
H	0.127380	1.118709	2.232020
H	-2.578111	0.956341	1.869152
H	-6.077889	-0.485816	0.689538
H	-4.733483	-0.165358	1.769526
H	-5.130646	0.974381	0.483774
H	-5.792844	-1.325841	-1.584370
H	-4.201334	-1.450110	-2.327657
H	-4.915048	0.132560	-2.025438
H	-2.681334	-3.681528	-0.646273
H	1.292294	3.121061	1.600789
H	2.516783	-0.635832	-0.036770
H	3.260067	4.202454	0.608665
H	4.493493	0.435185	-1.028429
H	1.358345	-3.958038	-1.480222

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	1.734962
O2	H35	0.963105
O2	C6	1.416934
N3	N4	1.336415
N3	C12	1.443623
N3	C17	1.332810
N4	C22	1.308384
N5	C22	1.345615
N5	C17	1.311332
C6	C12	1.531234
C6	C7	1.539716
C6	C8	1.539270
C7	C9	1.539753
C7	C11	1.535984
C7	H24	1.097034
C8	C10	1.535801
C8	H25	1.093924
C8	C13	1.525639
C9	C10	1.544647
C9	H27	1.089414
C9	H26	1.092105
C10	H28	1.089482
C10	H29	1.093826
C11	H30	1.096804
C11	C15	1.527834
C11	C14	1.526662
C12	H31	1.090492
C12	H32	1.090069
C13	H34	1.091706
C13	C16	1.502221
C13	H33	1.093346
C14	H36	1.091701
C14	H37	1.087760
C14	H38	1.091782
C15	H40	1.091977
C15	H39	1.091228
C15	H41	1.092204
C16	C18	1.391337
C16	C19	1.393843
C17	H42	1.078960
C18	H43	1.083159
C18	C20	1.388192
C19	H44	1.083821
C19	C21	1.386042
C20	H45	1.081506
C20	C23	1.384587
C21	H46	1.081537
C21	C23	1.386715
C22	H47	1.078762

Solvation input


CPCM Dielectric	-0.02945677Eh
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	-1400.15773799	Eh
Nuclear Repulsion	2115.52902811	Eh
Electronic Energy	-3515.68676610	Eh
One Electron Energy	-6114.94128060	Eh
Two Electron Energy	2599.25451451	Eh
Potential Energy	-2795.42555498	Eh
Kinetic Energy	1395.26781699	Eh
Virial Ratio	2.00350465
Dispersion correction	-0.027460148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.69033	42.55646	-2.13387
y	-5.71527	6.33865	0.62337
z	2.76652	-2.16138	0.60514
μ [Debye]			5.85618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15773799	Eh
Final Single Point Energy	-1400.18519814
CPCM Dielectric	-0.02945677	Eh
Nuclear Repulsion	2115.52902811	Eh
Dispersion correction	-0.027460148	Eh

Report data

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