fluthiacet-methyl_CONF67_gas

Title:	fluthiacet-methyl_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363692
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_CONF67_gas
Cl	-4.587408	-0.499909	-0.393514
S	1.865347	0.795837	-0.456528
S	-2.787410	0.848116	1.916368
F	-0.486058	-2.888151	-1.974851
O	4.174233	2.106787	-0.465172
O	-2.597248	2.177639	-1.101830
O	-4.075039	3.477370	-0.034486
N	3.394534	-1.251156	-0.082489
N	4.221601	-0.131578	-0.003467
N	1.160027	-1.818047	-0.083284
C	5.257886	-2.723079	0.437435
C	6.151186	-1.494808	0.552468
C	3.816222	-2.365480	0.755360
C	5.618123	-0.375324	-0.325384
C	2.064814	-0.941922	-0.182948
C	3.627758	1.053953	-0.306031
C	-0.178152	-1.463973	-0.136188
C	-0.771289	-0.597064	0.775822
C	-1.012053	-2.042062	-1.092266
C	-2.121520	-0.268028	0.720340
C	-2.357086	-1.756020	-1.163826
C	-2.911015	-0.861326	-0.259709
C	-2.286870	2.448778	1.196787
C	-3.100579	2.780770	-0.028086
C	-3.315359	2.329208	-2.318733
H	5.313909	-3.133101	-0.573834
H	5.587184	-3.506582	1.120602
H	6.190923	-1.154362	1.590507
H	7.173450	-1.728544	0.251668
H	3.141328	-3.191113	0.545776
H	3.707603	-2.097068	1.812818
H	6.154003	0.556078	-0.159795
H	5.710642	-0.639525	-1.384669
H	-0.168797	-0.173364	1.569226
H	-2.965630	-2.221092	-1.926874
H	-2.487548	3.188150	1.970945
H	-1.217534	2.435846	0.985407
H	-2.775330	1.742525	-3.056783
H	-3.350174	3.371796	-2.635690
H	-4.333889	1.952488	-2.229155

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	1.720122
S2	C16	1.787559
S2	C15	1.770435
S3	C20	1.766259
S3	C23	1.824954
F4	C19	1.330975
O5	C16	1.196838
O6	C25	1.421094
O6	C24	1.330427
O7	C24	1.197858
N8	N9	1.394180
N8	C15	1.368895
N8	C13	1.456547
N9	C16	1.360029
N9	C14	1.453725
N10	C15	1.263395
N10	C17	1.385240
C11	H26	1.092667
C11	H27	1.090427
C11	C13	1.518996
C11	C12	1.523111
C12	H29	1.090934
C12	H28	1.093164
C12	C14	1.519218
C13	H30	1.086774
C13	H31	1.096385
C14	H33	1.095649
C14	H32	1.087243
C17	C18	1.391080
C17	C19	1.394153
C18	H34	1.082593
C18	C20	1.390851
C19	C21	1.376973
C20	C22	1.391331
C21	C22	1.387351
C21	H35	1.081138
C23	H37	1.090105
C23	H36	1.089157
C23	C24	1.507533
C25	H38	1.086529
C25	H39	1.090258
C25	H40	1.089654

Total SCF energy

	Value	Units
Total Energy	-2327.11392112	Eh
Nuclear Repulsion	2758.65346810	Eh
Electronic Energy	-5085.76738922	Eh
One Electron Energy	-8686.56900693	Eh
Two Electron Energy	3600.80161771	Eh
Potential Energy	-4648.03809757	Eh
Kinetic Energy	2320.92417645	Eh
Virial Ratio	2.00266693
Dispersion correction	-0.022130778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.46653	-28.07310	2.39344
y	-0.31604	-1.02055	-1.33659
z	1.80231	-1.89083	-0.08852
μ [Debye]			6.97160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11392112	Eh
Final Single Point Energy	-2327.1360519
Nuclear Repulsion	2758.6534681	Eh
Dispersion correction	-0.022130778	Eh

Report data

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