ipconazole_RSR_CONF115_octanol

Title:	ipconazole_RSR_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208204
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_CONF115_octanol
Cl	5.233199	3.307019	-0.726685
O	-2.075433	-1.134011	1.505785
N	-0.698115	-2.703035	-0.469452
N	0.414349	-2.606076	-1.202331
N	0.659648	-4.167890	0.380948
C	-1.966341	-0.637578	0.188809
C	-3.208758	0.200757	-0.271378
C	-0.774163	0.342932	0.067229
C	-2.756674	1.681754	-0.211957
C	-1.384928	1.686594	0.449501
C	-4.525212	-0.064049	0.480708
C	-1.846069	-1.861550	-0.721091
C	0.466469	0.001366	0.899510
C	-5.649786	0.786101	-0.111656
C	-4.968941	-1.524915	0.451333
C	1.651967	0.836696	0.503013
C	-0.537549	-3.636687	0.470021
C	2.053420	1.936956	1.253641
C	2.377058	0.525914	-0.646367
C	3.148584	2.705164	0.882701
C	3.474198	1.278825	-1.033298
C	1.200017	-3.501809	-0.657571
C	3.853326	2.365492	-0.259812
H	-3.399455	-0.054058	-1.320750
H	-0.491572	0.386497	-0.991827
H	-3.459494	2.312212	0.333763
H	-2.689660	2.095224	-1.220009
H	-0.769685	2.534407	0.145418
H	-1.484440	1.754360	1.539589
H	-4.398421	0.237097	1.528062
H	-1.782355	-1.542581	-1.759416
H	-2.736215	-2.483153	-0.630421
H	0.737122	-1.048621	0.798476
H	0.253008	0.159997	1.958991
H	-2.161783	-0.400735	2.124022
H	-5.829032	0.524630	-1.157965
H	-6.583507	0.620274	0.429451
H	-5.445934	1.856299	-0.072372
H	-4.281270	-2.190041	0.969736
H	-5.081598	-1.881790	-0.576096
H	-5.942377	-1.634852	0.934122
H	-1.305501	-3.898122	1.180503
H	1.509783	2.202889	2.152354
H	2.084853	-0.326237	-1.249641
H	3.447324	3.553595	1.483642
H	4.029064	1.015716	-1.924002
H	2.198360	-3.682702	-1.025278

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	1.734501
O2	C6	1.411656
O2	H35	0.962999
N3	C12	1.445413
N3	N4	1.335698
N3	C17	1.334203
N4	C22	1.310105
N5	C22	1.346917
N5	C17	1.312780
C6	C7	1.567858
C6	C8	1.548377
C6	C12	1.529866
C7	C9	1.549601
C7	C11	1.539093
C7	H24	1.096575
C8	C13	1.532490
C8	C10	1.524662
C8	H25	1.096975
C9	C10	1.522904
C9	H27	1.091612
C9	H26	1.090524
C10	H29	1.096716
C10	H28	1.090769
C11	C14	1.529156
C11	C15	1.527052
C11	H30	1.097140
C12	H32	1.089482
C12	H31	1.088081
C13	C16	1.503460
C13	H34	1.092350
C13	H33	1.089006
C14	H36	1.093279
C14	H37	1.091847
C14	H38	1.090148
C15	H40	1.093463
C15	H41	1.092130
C15	H39	1.088129
C16	C19	1.394065
C16	C18	1.391107
C17	H42	1.078371
C18	C20	1.388209
C18	H43	1.083488
C19	C21	1.385751
C19	H44	1.084198
C20	C23	1.384693
C20	H45	1.081763
C21	C23	1.386674
C21	H46	1.081876
C22	H47	1.079175

Solvation input


CPCM Dielectric	-0.02558965Eh
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	-1400.16852325	Eh
Nuclear Repulsion	2115.81138850	Eh
Electronic Energy	-3515.97991175	Eh
One Electron Energy	-6115.73775197	Eh
Two Electron Energy	2599.75784022	Eh
Potential Energy	-2795.40173660	Eh
Kinetic Energy	1395.23321335	Eh
Virial Ratio	2.00353727
Dispersion correction	-0.027254686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.99419	45.41401	-2.58018
y	-4.65604	5.59687	0.94083
z	4.11377	-3.84127	0.27249
μ [Debye]			7.01497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16852325	Eh
Final Single Point Energy	-1400.19577794
CPCM Dielectric	-0.02558965	Eh
Nuclear Repulsion	2115.8113885	Eh
Dispersion correction	-0.027254686	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License