fluthiacet-methyl_CONF57_gas

Title:	fluthiacet-methyl_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363699
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_CONF57_gas
Cl	-4.640241	-1.225107	1.124769
S	2.003432	-1.278795	1.852450
S	-3.759601	1.623736	0.431208
F	0.005402	-2.872997	0.171460
O	4.464030	-1.465693	2.832064
O	-3.272470	2.187732	-2.433616
O	-1.473785	3.482450	-2.147917
N	3.242942	-0.485835	-0.262900
N	4.214592	-0.596408	0.731539
N	0.958519	-0.324845	-0.485517
C	4.891742	0.325915	-1.853111
C	5.947330	0.221234	-0.759920
C	3.516854	0.551642	-1.248272
C	5.560275	-0.852520	0.243616
C	1.966465	-0.654669	0.203571
C	3.782270	-1.128583	1.907631
C	-0.336500	-0.557037	-0.059240
C	-1.237822	0.505106	-0.008065
C	-0.821185	-1.824477	0.248309
C	-2.569182	0.331205	0.346593
C	-2.133290	-2.034006	0.613615
C	-2.999547	-0.958325	0.665501
C	-2.862000	3.020803	-0.260495
C	-2.442558	2.921654	-1.714613
C	-2.957749	2.028387	-3.811129
H	5.118960	1.148116	-2.533091
H	4.878304	-0.590176	-2.449544
H	6.922703	-0.021391	-1.183977
H	6.049607	1.179477	-0.243758
H	3.457217	1.538630	-0.774388
H	2.732381	0.492045	-1.997624
H	5.600149	-1.844490	-0.219963
H	6.221656	-0.853580	1.106548
H	-0.840296	1.478023	-0.259293
H	-2.477287	-3.031911	0.848652
H	-3.561956	3.856584	-0.167681
H	-1.991384	3.288313	0.338409
H	-3.737404	1.394008	-4.222385
H	-1.988856	1.546555	-3.942580
H	-2.949364	2.984695	-4.334435

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	1.724522
S2	C16	1.786022
S2	C15	1.763435
S3	C23	1.798871
S3	C20	1.759231
F4	C19	1.337365
O5	C16	1.197087
O6	C24	1.320742
O6	C25	1.421964
O7	C24	1.200319
N8	C13	1.456827
N8	N9	1.394718
N8	C15	1.369487
N9	C16	1.361361
N9	C14	1.454141
N10	C15	1.264746
N10	C17	1.383004
C11	H26	1.090878
C11	C13	1.518914
C11	C12	1.523250
C11	H27	1.093223
C12	H28	1.090891
C12	H29	1.093212
C12	C14	1.519817
C13	H31	1.086498
C13	H30	1.096480
C14	H32	1.095673
C14	H33	1.087234
C17	C19	1.391370
C17	C18	1.393968
C18	C20	1.388720
C18	H34	1.080606
C19	C21	1.378031
C20	C22	1.396354
C21	H35	1.081384
C21	C22	1.382094
C23	C24	1.516648
C23	H37	1.090055
C23	H36	1.094113
C25	H39	1.090044
C25	H40	1.090158
C25	H38	1.086016

Total SCF energy

	Value	Units
Total Energy	-2327.11515716	Eh
Nuclear Repulsion	2716.58165863	Eh
Electronic Energy	-5043.69681579	Eh
One Electron Energy	-8602.65241150	Eh
Two Electron Energy	3558.95559571	Eh
Potential Energy	-4648.03263047	Eh
Kinetic Energy	2320.91747331	Eh
Virial Ratio	2.00267036
Dispersion correction	-0.020041521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.18425	-27.22270	0.96155
y	16.25444	-15.59778	0.65666
z	-20.61654	19.00758	-1.60897
μ [Debye]			5.04824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11515716	Eh
Final Single Point Energy	-2327.13519868
Nuclear Repulsion	2716.58165863	Eh
Dispersion correction	-0.020041521	Eh

Report data

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