ipconazole_RSR_CONF1_octanol

Title:	ipconazole_RSR_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208217
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_CONF1_octanol
Cl	5.134873	0.385885	0.950426
O	-1.312931	0.145620	1.133409
N	-0.155923	-1.947403	-0.557108
N	0.624827	-1.794359	0.517898
N	1.819213	-2.585991	-1.193707
C	-1.826098	-0.145776	-0.141111
C	-3.373033	0.094891	-0.133285
C	-1.261287	0.794705	-1.262992
C	-3.569262	1.382774	-0.933822
C	-2.506020	1.278281	-2.012154
C	-4.065491	0.080658	1.234885
C	-1.563368	-1.615498	-0.511295
C	-0.430700	1.973675	-0.735194
C	-5.537359	0.463995	1.087525
C	-3.973198	-1.274330	1.931512
C	0.958636	1.597150	-0.295600
C	0.572333	-2.417195	-1.570346
C	1.373211	1.712219	1.027864
C	1.878721	1.120752	-1.227879
C	2.654172	1.350095	1.419522
C	3.161764	0.752275	-0.858506
C	1.800581	-2.183666	0.089129
C	3.537799	0.866373	0.470158
H	-3.827464	-0.712142	-0.726741
H	-0.619737	0.231086	-1.947122
H	-3.397946	2.262161	-0.303442
H	-4.575900	1.473534	-1.343449
H	-2.812726	0.533806	-2.753172
H	-2.333581	2.210172	-2.554186
H	-3.589891	0.830236	1.874844
H	-1.973305	-1.828153	-1.498082
H	-2.053300	-2.284758	0.197672
H	-0.951210	2.492105	0.071836
H	-0.342005	2.696089	-1.551925
H	-0.444168	-0.272943	1.232633
H	-6.060065	-0.212389	0.405302
H	-6.048047	0.410126	2.051350
H	-5.671070	1.479259	0.712291
H	-2.946716	-1.566963	2.146880
H	-4.429688	-2.061647	1.325024
H	-4.506008	-1.254527	2.884880
H	0.157082	-2.624710	-2.544251
H	0.686332	2.089632	1.775285
H	1.595834	1.033432	-2.270665
H	2.953241	1.442199	2.455314
H	3.856538	0.379958	-1.599281
H	2.670771	-2.178538	0.726275

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	1.735561
O2	C6	1.404512
O2	H35	0.969427
N3	C12	1.446776
N3	N4	1.337397
N3	C17	1.333309
N4	C22	1.310649
N5	C22	1.344575
N5	C17	1.313415
C6	C8	1.569119
C6	C7	1.565564
C6	C12	1.538228
C7	C11	1.533489
C7	C9	1.529055
C7	H24	1.100000
C8	C13	1.535713
C8	C10	1.531160
C8	H25	1.094206
C9	C10	1.517960
C9	H26	1.095468
C9	H27	1.090574
C10	H28	1.094267
C10	H29	1.091767
C11	C14	1.528090
C11	C15	1.526368
C11	H30	1.094354
C12	H32	1.091135
C12	H31	1.089504
C13	C16	1.505081
C13	H34	1.093983
C13	H33	1.091328
C14	H36	1.093684
C14	H37	1.092091
C14	H38	1.090615
C15	H40	1.093654
C15	H41	1.092332
C15	H39	1.088891
C16	C19	1.393792
C16	C18	1.391643
C17	H42	1.078882
C18	C20	1.387585
C18	H43	1.082997
C19	C21	1.385067
C19	H44	1.083998
C20	C23	1.384224
C20	H45	1.082031
C21	C23	1.385557
C21	H46	1.081702
C22	H47	1.078523

Solvation input


CPCM Dielectric	-0.02352377Eh
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	-1400.16892688	Eh
Nuclear Repulsion	2216.39332154	Eh
Electronic Energy	-3616.56224842	Eh
One Electron Energy	-6317.41033897	Eh
Two Electron Energy	2700.84809055	Eh
Potential Energy	-2795.40720161	Eh
Kinetic Energy	1395.23827472	Eh
Virial Ratio	2.00353391
Dispersion correction	-0.030403275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.92221	46.72441	-2.19780
y	3.60562	-3.53341	0.07221
z	-2.69095	1.29886	-1.39209
μ [Debye]			6.61524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16892688	Eh
Final Single Point Energy	-1400.19933016
CPCM Dielectric	-0.02352377	Eh
Nuclear Repulsion	2216.39332154	Eh
Dispersion correction	-0.030403275	Eh

Report data

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