ipconazole_RSR_CONF285_water

Title:	ipconazole_RSR_CONF285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208071
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_CONF285_water
Cl	5.377161	4.362162	-0.610600
O	-1.189684	-1.056092	1.581890
N	-1.228315	-3.250338	-0.392157
N	-1.511384	-3.819052	0.785749
N	-2.648987	-4.830326	-0.857538
C	-1.100658	-0.848079	0.188256
C	-2.471765	-0.523766	-0.489997
C	-0.257172	0.424091	-0.032440
C	-2.454720	0.999847	-0.752200
C	-1.292538	1.541315	0.070076
C	-3.726324	-1.029647	0.248032
C	-0.420635	-2.052644	-0.476293
C	0.948227	0.546098	0.889580
C	-4.155289	-0.180688	1.442601
C	-4.884625	-1.150338	-0.738561
C	2.016907	1.525630	0.470256
C	-1.922340	-3.854949	-1.354307
C	1.938204	2.333935	-0.658790
C	3.166716	1.622090	1.257069
C	2.963984	3.209649	-0.996558
C	4.200672	2.484414	0.937483
C	-2.363503	-4.757928	0.453392
C	4.088577	3.277336	-0.195310
H	-2.473689	-1.027657	-1.462026
H	0.090401	0.386347	-1.072691
H	-3.401781	1.486312	-0.517038
H	-2.266501	1.190148	-1.810828
H	-0.930106	2.503389	-0.294785
H	-1.582800	1.684991	1.115159
H	-3.527495	-2.041542	0.617617
H	0.548654	-2.256950	-0.019188
H	-0.253207	-1.855340	-1.533707
H	1.432276	-0.428731	1.004408
H	0.613496	0.819829	1.893758
H	-1.568238	-1.929501	1.750733
H	-3.344484	-0.007580	2.146730
H	-4.539222	0.792040	1.129355
H	-4.962165	-0.678033	1.984018
H	-5.122428	-0.186630	-1.195838
H	-5.789490	-1.507489	-0.243125
H	-4.651665	-1.850886	-1.543435
H	-1.856733	-3.571205	-2.392597
H	1.073310	2.296686	-1.307361
H	3.260325	1.002409	2.141065
H	2.876750	3.827965	-1.879559
H	5.082205	2.533469	1.562170
H	-2.792076	-5.417995	1.190681

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	1.734867
O2	C6	1.411882
O2	H35	0.966775
N3	C12	1.447030
N3	N4	1.338292
N3	C17	1.331525
N4	C22	1.310746
N5	C22	1.343607
N5	C17	1.313832
C6	C7	1.563694
C6	C8	1.542268
C6	C12	1.534612
C7	C9	1.546104
C7	C11	1.540948
C7	H24	1.094875
C8	C10	1.526657
C8	C13	1.522496
C8	H25	1.097431
C9	C10	1.523152
C9	H27	1.091941
C9	H26	1.090355
C10	H29	1.094118
C10	H28	1.090902
C11	C14	1.527003
C11	C15	1.526301
C11	H30	1.095471
C12	H31	1.090966
C12	H32	1.088616
C13	C16	1.509103
C13	H33	1.094432
C13	H34	1.093319
C14	H37	1.091663
C14	H38	1.091574
C14	H36	1.087736
C15	H39	1.092880
C15	H41	1.092181
C15	H40	1.091693
C16	C19	1.396582
C16	C18	1.390790
C17	H42	1.078360
C18	C20	1.390391
C18	H43	1.081699
C19	C21	1.383764
C19	H44	1.083613
C20	C23	1.382494
C20	H45	1.081487
C21	C23	1.387267
C21	H46	1.081546
C22	H47	1.078405

Solvation input


CPCM Dielectric	-0.03031995Eh
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	-1400.15756067	Eh
Nuclear Repulsion	2086.14482130	Eh
Electronic Energy	-3486.30238197	Eh
One Electron Energy	-6056.15891195	Eh
Two Electron Energy	2569.85652998	Eh
Potential Energy	-2795.41449394	Eh
Kinetic Energy	1395.25693327	Eh
Virial Ratio	2.00351235
Dispersion correction	-0.026777978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.79657	38.47763	-0.31894
y	-10.52254	10.47227	-0.05028
z	1.92502	-2.95618	-1.03116
μ [Debye]			2.74647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15756067	Eh
Final Single Point Energy	-1400.18433865
CPCM Dielectric	-0.03031995	Eh
Nuclear Repulsion	2086.1448213	Eh
Dispersion correction	-0.026777978	Eh

Report data

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