tolylfluanid_CONF3_gas

Title:	tolylfluanid_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400301
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_CONF3_gas
Cl	1.757249	-1.833523	-1.113180
Cl	3.473503	-1.375808	1.185457
S	-0.291444	1.895329	-0.649063
S	1.004828	-0.026070	1.135330
F	2.951811	0.319212	-0.611295
O	-1.686387	2.107206	-0.935990
O	0.706043	1.908319	-1.688623
N	-0.259784	0.359860	0.118363
N	0.190005	2.928741	0.517072
C	-1.336867	-0.547669	-0.109994
C	-2.142546	-0.937239	0.948880
C	-1.593401	-1.029574	-1.384238
C	-3.472411	-2.299923	-0.540428
C	1.563315	3.381261	0.626695
C	-0.625950	3.052615	1.706534
C	-3.190356	-1.815626	0.733552
C	-2.657578	-1.890719	-1.591464
C	-4.641594	-3.210042	-0.775190
C	2.322364	-0.656893	0.050147
H	-1.948638	-0.557848	1.944239
H	-0.962424	-0.732337	-2.211148
H	2.090669	3.240161	-0.310383
H	2.099826	2.852007	1.416945
H	1.559015	4.447723	0.855282
H	-1.658374	2.782260	1.500739
H	-0.617472	4.092253	2.034643
H	-0.248779	2.430111	2.523837
H	-3.807637	-2.118830	1.570487
H	-2.852532	-2.255341	-2.592549
H	-4.817410	-3.867461	0.075823
H	-5.556198	-2.635976	-0.935972
H	-4.493661	-3.836570	-1.653992

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	1.748469
Cl2	C19	1.769432
S3	O7	1.440776
S3	N8	1.716861
S3	N9	1.630829
S3	O6	1.439821
S4	C19	1.819742
S4	N8	1.668055
F5	C19	1.336596
N8	C10	1.426837
N9	C15	1.447739
N9	C14	1.450094
C10	C11	1.386397
C10	C12	1.386268
C11	C16	1.384137
C11	H20	1.082718
C12	H21	1.081786
C12	C17	1.384553
C13	C16	1.391806
C13	C18	1.500140
C13	C17	1.391430
C14	H24	1.090693
C14	H22	1.084494
C14	H23	1.091993
C15	H27	1.094419
C15	H26	1.090218
C15	H25	1.086896
C16	H28	1.083249
C17	H29	1.083110
C18	H30	1.089649
C18	H31	1.091743
C18	H32	1.089364

Total SCF energy

	Value	Units
Total Energy	-2465.54834309	Eh
Nuclear Repulsion	2282.77087214	Eh
Electronic Energy	-4748.31921523	Eh
One Electron Energy	-7938.21653191	Eh
Two Electron Energy	3189.89731668	Eh
Potential Energy	-4925.17133529	Eh
Kinetic Energy	2459.62299220	Eh
Virial Ratio	2.00240905
Dispersion correction	-0.019031732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.60324	30.21595	-0.38729
y	7.76428	-7.91418	-0.14990
z	5.02683	-3.67889	1.34794
μ [Debye]			3.58511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.54834309	Eh
Final Single Point Energy	-2465.56737483
Nuclear Repulsion	2282.77087214	Eh
Dispersion correction	-0.019031732	Eh

Report data

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