fluthiacet-methyl_CONF89_gas

Title:	fluthiacet-methyl_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363681
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClFN3O3S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
fluthiacet-methyl_CONF89_gas
Cl	-4.194746	-0.181727	0.959523
S	1.916052	-2.306376	0.088957
S	-3.209073	0.778656	-1.952649
F	0.608478	-0.386292	2.342107
O	4.024180	-3.921479	0.118131
O	-5.257425	2.886950	-0.480462
O	-3.295868	3.268258	0.527334
N	3.706476	-0.494120	-0.324429
N	4.402237	-1.673874	-0.061440
N	1.583394	0.388673	-0.134373
C	5.789749	0.753941	-0.453219
C	6.541726	-0.531721	-0.134966
C	4.387945	0.710942	0.131316
C	5.745144	-1.734375	-0.612839
C	2.354826	-0.612663	-0.134186
C	3.635813	-2.790727	0.058686
C	0.227105	0.231188	0.109505
C	-0.713646	0.510890	-0.873981
C	-0.261273	-0.144410	1.360377
C	-2.080783	0.410241	-0.643643
C	-1.607348	-0.273550	1.620804
C	-2.518572	-0.000457	0.613681
C	-3.317749	2.589630	-1.766018
C	-3.931926	2.964441	-0.442702
C	-5.942594	3.126564	0.740932
H	6.315085	1.620591	-0.049704
H	5.727046	0.891740	-1.535975
H	7.521465	-0.538015	-0.614680
H	6.708830	-0.612700	0.942309
H	4.423207	0.726347	1.226957
H	3.789192	1.556125	-0.197528
H	5.693365	-1.751027	-1.707176
H	6.188438	-2.669628	-0.279556
H	-0.362339	0.817049	-1.850322
H	-1.938618	-0.576145	2.604356
H	-2.325726	3.029858	-1.847062
H	-3.930037	2.927127	-2.603078
H	-5.769275	4.138502	1.107615
H	-5.639888	2.417267	1.511031
H	-6.998577	2.996164	0.521469

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	C22	1.721053
S2	C16	1.786922
S2	C15	1.763797
S3	C20	1.766993
S3	C23	1.823806
F4	C19	1.333704
O5	C16	1.197064
O6	C24	1.328299
O6	C25	1.420801
O7	C24	1.199101
N8	C13	1.457490
N8	N9	1.394656
N8	C15	1.370110
N9	C16	1.359852
N9	C14	1.452963
N10	C15	1.264034
N10	C17	1.387010
C11	C12	1.523050
C11	H27	1.093289
C11	H26	1.090818
C11	C13	1.519403
C12	H28	1.090896
C12	C14	1.519632
C12	H29	1.093162
C13	H30	1.096317
C13	H31	1.086728
C14	H33	1.087329
C14	H32	1.095688
C17	C18	1.389421
C17	C19	1.394370
C18	H34	1.081846
C18	C20	1.390054
C19	C21	1.377105
C20	C22	1.393268
C21	C22	1.385354
C21	H35	1.081054
C23	C24	1.506274
C23	H36	1.088337
C23	H37	1.090628
C25	H39	1.089856
C25	H38	1.090190
C25	H40	1.086402

Total SCF energy

	Value	Units
Total Energy	-2327.11464128	Eh
Nuclear Repulsion	2707.61563205	Eh
Electronic Energy	-5034.73027333	Eh
One Electron Energy	-8585.12482996	Eh
Two Electron Energy	3550.39455663	Eh
Potential Energy	-4648.04084827	Eh
Kinetic Energy	2320.92620700	Eh
Virial Ratio	2.00266636
Dispersion correction	-0.021106655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.17496	-21.87789	1.29707
y	13.96483	-12.77075	1.19408
z	-6.18574	5.72263	-0.46312
μ [Debye]			4.63325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11464128	Eh
Final Single Point Energy	-2327.13574793
Nuclear Repulsion	2707.61563205	Eh
Dispersion correction	-0.021106655	Eh

Report data

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