Nuarimol_0c

Title:	Nuarimol_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285207
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H13ClFN2O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

35
Nuarimol_0c
O	0.238255	0.316483	2.294984
C	0.162852	0.100819	0.889016
C	-1.302685	-0.037216	0.494554
C	-2.171320	1.017544	0.781697
C	-3.523589	0.922618	0.514246
C	-4.005674	-0.251760	-0.037173
F	-5.306040	-0.352902	-0.297874
C	-3.178583	-1.321106	-0.315184
C	-1.824804	-1.206680	-0.043660
C	0.821003	1.370323	0.337207
C	0.345028	2.143918	-0.719637
N	0.958080	3.246684	-1.157725
C	2.058113	3.610040	-0.565912
N	2.575652	2.916435	0.462303
C	1.981756	1.806443	0.928484
C	1.042518	-1.100937	0.492033
C	1.584283	-1.896042	1.498369
C	2.390774	-2.985328	1.213543
C	2.685143	-3.302228	-0.100739
C	2.166492	-2.527078	-1.122750
C	1.355180	-1.443383	-0.826702
Cl	0.732590	-0.552311	-2.184614
H	-0.481112	-0.155313	2.719085
H	-1.793384	1.924132	1.240713
H	-4.204789	1.733399	0.732101
H	-3.594607	-2.226280	-0.735062
H	-1.179201	-2.048229	-0.254073
H	-0.571361	1.872634	-1.227717
H	2.591892	4.495694	-0.887788
H	2.447548	1.301566	1.763395
H	1.371299	-1.650587	2.528130
H	2.786435	-3.583841	2.023004
H	3.314032	-4.150091	-0.336841
H	2.379646	-2.759134	-2.157090
H	3.429995	3.242011	0.894737

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C2	1.424410
O1	H23	0.959136
C2	C16	1.541306
C2	C10	1.532741
C2	C3	1.523960
C3	C4	1.396244
C3	C9	1.389219
C4	C5	1.381728
C4	H24	1.084174
C5	C6	1.384064
C5	H25	1.081138
C6	C8	1.380170
C6	F7	1.330093
C8	C9	1.385473
C8	H26	1.081071
C9	H27	1.081333
C10	C11	1.393528
C10	C15	1.373738
C11	N12	1.335607
C11	H28	1.082363
N12	C13	1.300901
C13	N14	1.343935
C13	H29	1.083008
N14	C15	1.342430
N14	H35	1.011386
C15	H30	1.081175
C16	C21	1.397887
C16	C17	1.392269
C17	C18	1.384954
C17	H31	1.079823
C18	C19	1.383624
C18	H32	1.081662
C19	C20	1.383605
C19	H33	1.081720
C20	C21	1.385737
C20	H34	1.081270
C21	Cl22	1.739412

Total SCF energy

	Value	Units
Total Energy	-1400.23772917	Eh
Nuclear Repulsion	1914.58189022	Eh
Electronic Energy	-3314.81961940	Eh
One Electron Energy	-5699.54971569	Eh
Two Electron Energy	2384.73009629	Eh
Potential Energy	-2795.16037524	Eh
Kinetic Energy	1394.92264607	Eh
Virial Ratio	2.00381031
Dispersion correction	-0.019926248	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.30066	-6.94654	3.35411
y	-0.83085	3.20718	2.37632
z	9.42657	-8.20157	1.22500
μ [Debye]			10.90239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.23772917	Eh
Final Single Point Energy	-1400.26069647
Nuclear Repulsion	1914.58189022	Eh
Zero point vibrational energy	0.27032607	Eh
Dispersion correction	-0.019926248	Eh


Total enthalpy	-1399.97172497	Eh
Final Gibbs free energy	-1400.03425894	Eh

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