ipconazole_RSS_CONF97_octanol

Title:	ipconazole_RSS_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208000
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_RSS_CONF97_octanol
Cl	4.614106	-4.810655	0.387487
O	-0.691764	1.748971	-1.709780
N	-1.536566	3.359761	0.634222
N	-1.800472	4.005606	-0.504796
N	-2.846041	4.996204	1.200263
C	-0.976302	1.189977	-0.441923
C	-2.425911	0.643862	-0.450497
C	-0.093671	-0.062996	-0.317150
C	-2.284117	-0.618268	-1.317981
C	-0.856069	-1.150237	-1.096139
C	-3.120668	0.396699	0.905301
C	-0.663081	2.200646	0.663499
C	1.355905	0.124003	-0.774420
C	-2.577667	-0.757633	1.743426
C	-4.618759	0.199936	0.676966
C	2.185745	-1.098114	-0.494512
C	-2.164725	3.963515	1.642327
C	2.634028	-1.373864	0.796063
C	2.508387	-2.000022	-1.504079
C	3.378876	-2.508302	1.077065
C	3.251612	-3.143184	-1.244448
C	-2.592868	4.975349	-0.119092
C	3.681108	-3.387959	0.048789
H	-3.051728	1.381071	-0.965354
H	-0.067244	-0.341241	0.739508
H	-2.427632	-0.360767	-2.367576
H	-3.041579	-1.368110	-1.084698
H	-0.855801	-2.090691	-0.543727
H	-0.370483	-1.358282	-2.051905
H	-3.022675	1.306999	1.505018
H	0.369357	2.545621	0.571994
H	-0.766378	1.749928	1.649632
H	1.802958	0.981381	-0.262826
H	1.383201	0.345987	-1.841929
H	-1.171059	2.588821	-1.778234
H	-1.550248	-0.605314	2.075239
H	-2.617986	-1.709595	1.209882
H	-3.179286	-0.874538	2.646983
H	-4.830852	-0.707772	0.107548
H	-5.054565	1.039673	0.131970
H	-5.150262	0.115847	1.626724
H	-2.098420	3.623143	2.664006
H	2.406701	-0.687610	1.603736
H	2.181850	-1.810547	-2.519466
H	3.720980	-2.699809	2.085335
H	3.492456	-3.828787	-2.045848
H	-2.998575	5.691004	-0.817027

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	1.734723
O2	C6	1.414531
O2	H35	0.969411
N3	C12	1.451682
N3	N4	1.335711
N3	C17	1.332433
N4	C22	1.310367
N5	C22	1.343588
N5	C17	1.313796
C6	C7	1.549090
C6	C8	1.537708
C6	C12	1.530202
C7	C11	1.543362
C7	C9	1.538053
C7	H24	1.095537
C8	C10	1.539535
C8	C13	1.531449
C8	H25	1.092998
C9	C10	1.539976
C9	H27	1.091070
C9	H26	1.090208
C10	H29	1.092046
C10	H28	1.090694
C11	C15	1.528113
C11	C14	1.526364
C11	H30	1.094490
C12	H31	1.092387
C12	H32	1.089163
C13	C16	1.503514
C13	H33	1.093930
C13	H34	1.090687
C14	H37	1.092029
C14	H38	1.091800
C14	H36	1.090363
C15	H39	1.092316
C15	H40	1.091836
C15	H41	1.091607
C16	C18	1.393765
C16	C19	1.391676
C17	H42	1.078924
C18	C20	1.385897
C18	H43	1.083955
C19	C21	1.388024
C19	H44	1.083300
C20	C23	1.386540
C20	H45	1.081813
C21	C23	1.384501
C21	H46	1.081804
C22	H47	1.078830

Solvation input


CPCM Dielectric	-0.02577766Eh
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	-1400.16955975	Eh
Nuclear Repulsion	2096.42803164	Eh
Electronic Energy	-3496.59759140	Eh
One Electron Energy	-6076.84542448	Eh
Two Electron Energy	2580.24783308	Eh
Potential Energy	-2795.41621708	Eh
Kinetic Energy	1395.24665732	Eh
Virial Ratio	2.00352834
Dispersion correction	-0.026766507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.35884	30.91808	-0.44076
y	9.00273	-8.98885	0.01388
z	1.34628	-0.36607	0.98021
μ [Debye]			2.73201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16955975	Eh
Final Single Point Energy	-1400.19632626
CPCM Dielectric	-0.02577766	Eh
Nuclear Repulsion	2096.42803164	Eh
Dispersion correction	-0.026766507	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License