nuarimol_CONF7_water

Title:	nuarimol_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212676
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12ClFN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
nuarimol_CONF7_water
Cl	-0.932044	0.387709	-2.178166
F	5.187634	-1.028068	-0.011065
O	-0.361736	0.049097	2.338080
N	-1.539781	-3.209987	-0.569112
N	-3.380659	-1.906678	0.132884
C	-0.264761	0.047459	0.927570
C	1.210631	-0.211398	0.643080
C	-0.723765	1.399523	0.365426
C	-1.163626	-1.072430	0.407292
C	1.864705	-1.212491	1.363789
C	1.941498	0.512766	-0.290349
C	-1.069133	1.627621	-0.968629
C	-0.795490	2.491580	1.228758
C	-0.715081	-2.250575	-0.166404
C	-2.541897	-0.960347	0.530026
C	3.203181	-1.495229	1.149861
C	3.283995	0.242475	-0.520415
C	-1.498978	2.870681	-1.410771
C	-1.214387	3.740497	0.799223
C	3.890939	-0.760474	0.203647
C	-1.577755	3.930496	-0.523630
C	-2.832305	-2.988199	-0.399079
H	1.332401	-1.796162	2.102639
H	1.490767	1.318711	-0.850685
H	-0.517336	2.367160	2.265285
H	-1.287692	0.122424	2.601602
H	0.339060	-2.430997	-0.333323
H	-2.997736	-0.068601	0.949322
H	3.699817	-2.274640	1.712156
H	3.843140	0.814279	-1.248745
H	-1.765155	3.008768	-2.449650
H	-1.257322	4.560545	1.502828
H	-1.914365	4.897063	-0.872611
H	-3.509349	-3.765675	-0.729876

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	C12	1.737572
F2	C20	1.341315
O3	C6	1.413841
O3	H26	0.965513
N4	C14	1.327695
N4	C22	1.322392
N5	C15	1.325438
N5	C22	1.324147
C6	C8	1.534525
C6	C9	1.527350
C6	C7	1.524704
C7	C10	1.396217
C7	C11	1.389198
C8	C12	1.396786
C8	C13	1.393942
C9	C15	1.388257
C9	C14	1.385043
C10	C16	1.384639
C10	H23	1.081628
C11	C17	1.388627
C11	H24	1.080131
C12	C18	1.387607
C13	C19	1.385557
C13	H25	1.080388
C14	H27	1.082417
C15	H28	1.085730
C16	C20	1.381375
C16	H29	1.081806
C17	C20	1.377880
C17	H30	1.081697
C18	C21	1.384353
C18	H31	1.081290
C19	C21	1.384946
C19	H32	1.081380
C21	H33	1.081363
C22	H34	1.082721

Solvation input


CPCM Dielectric	-0.02838515Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1399.88153303	Eh
Nuclear Repulsion	1911.51554951	Eh
Electronic Energy	-3311.39708254	Eh
One Electron Energy	-5714.19835584	Eh
Two Electron Energy	2402.80127330	Eh
Potential Energy	-2795.26358378	Eh
Kinetic Energy	1395.38205075	Eh
Virial Ratio	2.00322455
Dispersion correction	-0.019656534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.98086	5.46414	-0.51671
y	6.70727	-4.86549	1.84178
z	7.36590	-6.73428	0.63162
μ [Debye]			5.12038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88153303	Eh
Final Single Point Energy	-1399.90118956
CPCM Dielectric	-0.02838515	Eh
Nuclear Repulsion	1911.51554951	Eh
Dispersion correction	-0.019656534	Eh

Report data

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