fluthiacet-methyl_CONF58_gas

Title:	fluthiacet-methyl_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363698
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_CONF58_gas
Cl	-4.646347	-1.592869	0.199865
S	1.912093	-2.185472	-0.600872
S	-3.751252	0.934285	-1.287569
F	0.031643	-2.225393	1.906088
O	4.302544	-3.006402	-1.410617
O	-3.241953	3.312806	0.399940
O	-1.398573	3.986468	-0.669599
N	3.265919	-0.228782	0.393275
N	4.167955	-0.976608	-0.364434
N	0.993380	0.073939	0.618631
C	4.989958	1.407768	0.911140
C	5.962874	0.600989	0.061128
C	3.562861	1.197316	0.434458
C	5.556599	-0.863087	0.048193
C	1.967040	-0.638641	0.241061
C	3.676110	-2.136802	-0.877024
C	-0.314773	-0.365246	0.503695
C	-1.219861	0.385792	-0.243817
C	-0.800495	-1.493611	1.156943
C	-2.559760	0.037083	-0.354428
C	-2.122275	-1.873286	1.065306
C	-2.994123	-1.111044	0.310686
C	-2.843276	2.417891	-1.747529
C	-2.397488	3.323109	-0.615307
C	-2.894859	4.100911	1.532076
H	5.070492	1.106644	1.958996
H	5.224708	2.472066	0.864838
H	5.973799	0.984118	-0.962610
H	6.979405	0.686824	0.447718
H	2.843031	1.652012	1.109562
H	3.416839	1.636872	-0.559475
H	6.151151	-1.439838	-0.656021
H	5.681793	-1.304323	1.043337
H	-0.818939	1.259039	-0.738188
H	-2.468747	-2.756421	1.584173
H	-1.983933	2.195467	-2.380087
H	-3.546244	2.976146	-2.373037
H	-2.838751	5.160677	1.282796
H	-1.939994	3.786986	1.953701
H	-3.684127	3.938482	2.260005

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	1.724610
S2	C16	1.786165
S2	C15	1.761975
S3	C20	1.759368
S3	C23	1.799186
F4	C19	1.337601
O5	C16	1.197224
O6	C25	1.422433
O6	C24	1.320588
O7	C24	1.200343
N8	N9	1.395362
N8	C15	1.370489
N8	C13	1.457267
N9	C14	1.453093
N9	C16	1.360408
N10	C15	1.264256
N10	C17	1.384687
C11	H26	1.093235
C11	H27	1.090863
C11	C12	1.523147
C11	C13	1.519250
C12	H29	1.090942
C12	H28	1.093136
C12	C14	1.519456
C13	H31	1.096556
C13	H30	1.086586
C14	H33	1.095753
C14	H32	1.087222
C17	C19	1.391354
C17	C18	1.393563
C18	C20	1.388943
C18	H34	1.080602
C19	C21	1.378279
C20	C22	1.396153
C21	C22	1.382238
C21	H35	1.081292
C23	H36	1.089987
C23	C24	1.516599
C23	H37	1.094108
C25	H38	1.090134
C25	H40	1.085913
C25	H39	1.089993

Total SCF energy

	Value	Units
Total Energy	-2327.11530028	Eh
Nuclear Repulsion	2719.09472025	Eh
Electronic Energy	-5046.21002053	Eh
One Electron Energy	-8607.68078308	Eh
Two Electron Energy	3561.47076255	Eh
Potential Energy	-4648.03045435	Eh
Kinetic Energy	2320.91515408	Eh
Virial Ratio	2.00267142
Dispersion correction	-0.020124549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.73720	-27.72149	1.01570
y	25.37045	-23.80170	1.56875
z	2.56620	-1.90042	0.66578
μ [Debye]			5.04270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11530028	Eh
Final Single Point Energy	-2327.13542483
Nuclear Repulsion	2719.09472025	Eh
Dispersion correction	-0.020124549	Eh

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