tolylfluanid_CONF24_gas

Title:	tolylfluanid_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400303
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H13Cl2FN2O2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
tolylfluanid_CONF24_gas
Cl	3.666851	-1.874320	-0.096908
Cl	2.268369	0.044241	-1.770619
S	0.010683	1.918017	0.738637
S	1.410008	-0.607673	1.016209
F	1.357809	-2.184149	-1.077039
O	1.343064	2.362439	0.431569
O	-0.587762	2.167814	2.028530
N	0.041052	0.216831	0.483658
N	-1.025167	2.463960	-0.398011
C	-1.220483	-0.451320	0.472337
C	-1.966047	-0.615334	1.633194
C	-1.710946	-0.930939	-0.733291
C	-3.707087	-1.728570	0.372366
C	-2.453584	2.529182	-0.145961
C	-0.621454	2.434992	-1.788912
C	-3.195779	-1.247697	1.575529
C	-2.945171	-1.559088	-0.779522
C	-5.026140	-2.441506	0.331304
C	2.101320	-1.199315	-0.545592
H	-1.587905	-0.245516	2.576378
H	-1.122502	-0.811354	-1.633564
H	-2.843525	3.430423	-0.620780
H	-2.653698	2.598112	0.917974
H	-2.981033	1.661786	-0.549980
H	0.455333	2.536102	-1.880933
H	-1.080821	3.283515	-2.296118
H	-0.937971	1.518118	-2.292538
H	-3.769618	-1.369653	2.486258
H	-3.318007	-1.928344	-1.727206
H	-5.743538	-1.999294	1.022043
H	-5.465731	-2.420841	-0.665004
H	-4.909597	-3.489541	0.613719

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	C19	1.762906
Cl2	C19	1.753576
S3	N9	1.631872
S3	O6	1.437721
S3	O7	1.443731
S3	N8	1.720456
S4	C19	1.807533
S4	N8	1.684476
F5	C19	1.343556
N8	C10	1.427594
N9	C15	1.448596
N9	C14	1.451950
C10	C11	1.389372
C10	C12	1.387129
C11	C16	1.383997
C11	H20	1.081366
C12	C17	1.385648
C12	H21	1.082155
C13	C16	1.392938
C13	C18	1.499955
C13	C17	1.391433
C14	H23	1.084783
C14	H22	1.090753
C14	H24	1.092616
C15	H27	1.092923
C15	H25	1.085431
C15	H26	1.090077
C16	H28	1.083324
C17	H29	1.083264
C18	H31	1.089173
C18	H32	1.091658
C18	H30	1.089648

Total SCF energy

	Value	Units
Total Energy	-2465.54923468	Eh
Nuclear Repulsion	2286.71344832	Eh
Electronic Energy	-4752.26268299	Eh
One Electron Energy	-7945.98131800	Eh
Two Electron Energy	3193.71863500	Eh
Potential Energy	-4925.17607305	Eh
Kinetic Energy	2459.62683837	Eh
Virial Ratio	2.00240784
Dispersion correction	-0.020235149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.86312	40.90631	-1.95682
y	7.46502	-7.96116	-0.49613
z	-0.57449	-0.39639	-0.97087
μ [Debye]			5.69378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.54923468	Eh
Final Single Point Energy	-2465.56946983
Nuclear Repulsion	2286.71344832	Eh
Dispersion correction	-0.020235149	Eh

Report data

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