nuarimol_CONF4_gas

Title:	nuarimol_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212699
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_CONF4_gas
Cl	-0.399587	0.557560	-2.208835
F	5.217914	-0.875431	-0.095057
O	-0.324849	-0.030086	2.318059
N	-3.347942	-2.095714	0.653101
N	-1.771092	-3.002836	-0.852265
C	-0.250746	0.008557	0.905084
C	1.208847	-0.220959	0.530997
C	-0.815939	1.336590	0.379912
C	-1.194362	-1.096069	0.448981
C	2.015318	0.769899	-0.014938
C	1.804550	-1.429814	0.895347
C	-0.945655	1.642658	-0.976781
C	-1.292641	2.281837	1.284769
C	-2.471168	-1.168079	0.997918
C	-0.903003	-2.064652	-0.499446
C	3.369592	0.557758	-0.229935
C	3.150968	-1.663113	0.680052
C	-1.509304	2.835448	-1.404687
C	-1.857369	3.477237	0.870393
C	3.916450	-0.660509	0.113915
C	-1.966816	3.757630	-0.480051
C	-2.949528	-2.970367	-0.257462
H	1.599888	1.733462	-0.276345
H	1.210346	-2.206706	1.359499
H	-1.239866	2.068632	2.342239
H	0.444014	0.426971	2.673809
H	-2.800851	-0.447140	1.738031
H	0.060204	-2.094473	-0.994945
H	3.990371	1.332254	-0.659232
H	3.603487	-2.606273	0.954706
H	-1.590391	3.033303	-2.464529
H	-2.217491	4.182401	1.607108
H	-2.408832	4.684555	-0.819347
H	-3.662782	-3.735719	-0.542922

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	1.730198
F2	C20	1.335541
O3	C6	1.415444
O3	H26	0.962606
N4	C22	1.323962
N4	C14	1.322172
N5	C15	1.325990
N5	C22	1.320438
C6	C8	1.535878
C6	C7	1.524149
C6	C9	1.522708
C7	C11	1.396046
C7	C10	1.389331
C8	C12	1.396825
C8	C13	1.392660
C9	C14	1.391672
C9	C15	1.386563
C10	C16	1.387547
C10	H23	1.081374
C11	C17	1.383337
C11	H24	1.082625
C12	C18	1.386922
C13	C19	1.385499
C13	H25	1.080039
C14	H27	1.084533
C15	H28	1.083594
C16	C20	1.378935
C16	H29	1.081437
C17	C20	1.382638
C17	H30	1.081554
C18	C21	1.383723
C18	H31	1.081197
C19	C21	1.383582
C19	H32	1.081524
C21	H33	1.081522
C22	H34	1.084427

Total SCF energy

	Value	Units
Total Energy	-1399.86533409	Eh
Nuclear Repulsion	1910.68856381	Eh
Electronic Energy	-3310.55389791	Eh
One Electron Energy	-5712.15292989	Eh
Two Electron Energy	2401.59903198	Eh
Potential Energy	-2795.26901916	Eh
Kinetic Energy	1395.40368506	Eh
Virial Ratio	2.00319739
Dispersion correction	-0.019557368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.06329	7.49641	0.43312
y	5.94146	-4.46982	1.47164
z	7.75433	-7.30430	0.45003
μ [Debye]			4.06357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.86533409	Eh
Final Single Point Energy	-1399.88489146
Nuclear Repulsion	1910.68856381	Eh
Dispersion correction	-0.019557368	Eh

Report data

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