ipconazole_RRS_CONF7_octanol

Title:	ipconazole_RRS_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436624
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_RRS_CONF7_octanol
Cl	5.233934	4.487262	0.229102
O	-0.621300	-1.520299	1.472489
N	-1.842428	-2.951762	-0.777870
N	-1.608452	-3.827856	0.204138
N	-3.247137	-4.572563	-1.115115
C	-1.027076	-0.828636	0.315995
C	-2.327303	0.002627	0.495489
C	-0.009894	0.308440	0.069752
C	-2.226604	1.056260	-0.620030
C	-0.722191	1.263885	-0.886831
C	-3.695554	-0.685208	0.571436
C	-1.035362	-1.755584	-0.913533
C	1.393780	-0.116764	-0.360121
C	-3.832667	-1.616589	1.773019
C	-4.809324	0.360352	0.636110
C	2.374558	1.014614	-0.229961
C	-2.815898	-3.413962	-1.561276
C	2.931281	1.326804	1.008688
C	2.724038	1.802749	-1.322280
C	3.808982	2.388655	1.160121
C	3.599550	2.871858	-1.192056
C	-2.478157	-4.780201	-0.032923
C	4.135503	3.156196	0.052756
H	-2.187986	0.520483	1.454950
H	0.084315	0.805004	1.043420
H	-2.719599	1.985016	-0.333919
H	-2.735043	0.705657	-1.523033
H	-0.473163	1.029150	-1.925396
H	-0.412377	2.296688	-0.725258
H	-3.859888	-1.264368	-0.342943
H	-0.019612	-2.088922	-1.130569
H	-1.395974	-1.229456	-1.796761
H	1.388036	-0.467120	-1.395688
H	1.723762	-0.955272	0.259803
H	-0.915789	-2.441749	1.431738
H	-3.695155	-1.066647	2.707517
H	-4.830091	-2.060156	1.800509
H	-3.122054	-2.439788	1.771711
H	-4.854310	0.981417	-0.258840
H	-4.682297	1.023394	1.496158
H	-5.783163	-0.122754	0.738797
H	-3.173147	-2.882556	-2.429347
H	2.681776	0.728073	1.876966
H	2.312095	1.582403	-2.299807
H	4.233137	2.610400	2.130214
H	3.858433	3.470829	-2.054844
H	-2.556268	-5.651084	0.599070

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	1.734758
O2	C6	1.407313
O2	H35	0.968222
N3	C12	1.449345
N3	C17	1.332290
N3	N4	1.336647
N4	C22	1.311314
N5	C22	1.343720
N5	C17	1.314299
C6	C12	1.539818
C6	C8	1.545392
C6	C7	1.553643
C7	C11	1.533296
C7	C9	1.537747
C7	H24	1.099159
C8	C13	1.528362
C8	H25	1.097033
C8	C10	1.528167
C9	H26	1.089721
C9	H27	1.094005
C9	C10	1.541930
C10	H28	1.093496
C10	H29	1.090308
C11	C15	1.529007
C11	C14	1.526457
C11	H30	1.094770
C12	H31	1.090856
C12	H32	1.089469
C13	H34	1.093750
C13	H33	1.093243
C13	C16	1.502958
C14	H38	1.087488
C14	H37	1.091953
C14	H36	1.092992
C15	H40	1.093363
C15	H41	1.091924
C15	H39	1.090266
C16	C18	1.393433
C16	C19	1.391565
C17	H42	1.078687
C18	C20	1.385936
C18	H43	1.083807
C19	C21	1.387975
C19	H44	1.083424
C20	C23	1.386359
C20	H45	1.081739
C21	H46	1.081753
C21	C23	1.384793
C22	H47	1.078867

Solvation input


CPCM Dielectric	-0.02649821Eh
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	-1400.16950807	Eh
Nuclear Repulsion	2087.71332836	Eh
Electronic Energy	-3487.88283643	Eh
One Electron Energy	-6059.28419743	Eh
Two Electron Energy	2571.40136100	Eh
Potential Energy	-2795.39133571	Eh
Kinetic Energy	1395.22182764	Eh
Virial Ratio	2.00354616
Dispersion correction	-0.026888545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.42186	35.67926	-0.74260
y	-10.67555	10.91437	0.23883
z	0.94205	-2.29077	-1.34872
μ [Debye]			3.96026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16950807	Eh
Final Single Point Energy	-1400.19639662
CPCM Dielectric	-0.02649821	Eh
Nuclear Repulsion	2087.71332836	Eh
Dispersion correction	-0.026888545	Eh

Report data

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