nuarimol_CONF9_gas

Title:	nuarimol_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212698
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_CONF9_gas
Cl	-0.394710	0.651647	-2.205548
F	5.159805	-0.828529	0.035981
O	-0.488631	-0.198854	2.280435
N	-3.396103	-2.215653	0.367134
N	-1.739405	-2.998095	-1.122470
C	-0.355318	-0.074863	0.876983
C	1.122190	-0.261229	0.551883
C	-0.916955	1.275076	0.406922
C	-1.257863	-1.165366	0.316504
C	1.932843	0.768561	0.090598
C	1.722641	-1.479983	0.872489
C	-0.996278	1.659076	-0.933899
C	-1.434683	2.164239	1.345405
C	-2.554168	-1.294862	0.805167
C	-0.906531	-2.068619	-0.675320
C	3.296970	0.586498	-0.086086
C	3.079184	-1.683287	0.694009
C	-1.548949	2.873027	-1.313567
C	-1.988001	3.380669	0.979328
C	3.849150	-0.641553	0.210483
C	-2.045479	3.739232	-0.355574
C	-2.942519	-3.023791	-0.578253
H	1.512611	1.739445	-0.132882
H	1.123938	-2.288741	1.272200
H	-1.423157	1.890183	2.390041
H	0.249948	0.257522	2.695830
H	-2.928872	-0.628924	1.574854
H	0.076996	-2.049546	-1.129940
H	3.920259	1.391767	-0.450378
H	3.535591	-2.634104	0.933345
H	-1.589612	3.131684	-2.362527
H	-2.379375	4.041208	1.741016
H	-2.476811	4.683943	-0.657482
H	-3.626756	-3.783029	-0.940383

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	1.730286
F2	C20	1.335375
O3	C6	1.415212
O3	H26	0.962461
N4	C22	1.323851
N4	C14	1.322340
N5	C15	1.325725
N5	C22	1.320725
C6	C8	1.535815
C6	C7	1.524287
C6	C9	1.522472
C7	C11	1.395955
C7	C10	1.389392
C8	C12	1.396979
C8	C13	1.392625
C9	C14	1.391390
C9	C15	1.386728
C10	C16	1.387518
C10	H23	1.081274
C11	C17	1.383256
C11	H24	1.082730
C12	C18	1.386820
C13	C19	1.385596
C13	H25	1.080048
C14	H27	1.084571
C15	H28	1.083683
C16	C20	1.378755
C16	H29	1.081506
C17	C20	1.382698
C17	H30	1.081500
C18	C21	1.383692
C18	H31	1.081145
C19	C21	1.383414
C19	H32	1.081505
C21	H33	1.081515
C22	H34	1.084325

Total SCF energy

	Value	Units
Total Energy	-1399.86536148	Eh
Nuclear Repulsion	1910.88261939	Eh
Electronic Energy	-3310.74798087	Eh
One Electron Energy	-5712.54159079	Eh
Two Electron Energy	2401.79360992	Eh
Potential Energy	-2795.27165155	Eh
Kinetic Energy	1395.40629007	Eh
Virial Ratio	2.00319554
Dispersion correction	-0.019555684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.38237	7.77197	0.38960
y	5.42803	-3.96719	1.46085
z	7.81755	-7.26052	0.55702
μ [Debye]			4.09548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.86536148	Eh
Final Single Point Energy	-1399.88491716
Nuclear Repulsion	1910.88261939	Eh
Dispersion correction	-0.019555684	Eh

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