fluthiacet-methyl_CONF113_gas

Title:	fluthiacet-methyl_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363737
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_CONF113_gas
Cl	-4.392627	-0.186824	-0.963784
S	2.258188	0.182690	-1.314512
S	-3.342735	0.490443	2.009738
F	0.168847	-1.962622	-1.995636
O	4.736352	0.936152	-1.896383
O	-4.654486	3.079881	0.508569
O	-2.656005	2.896679	-0.482333
N	3.458997	-1.399836	0.330010
N	4.448999	-0.575452	-0.205215
N	1.169299	-1.462240	0.572198
C	5.087964	-2.469217	1.789126
C	6.157084	-1.548070	1.215936
C	3.717209	-1.819208	1.701612
C	5.788357	-1.138367	-0.199846
C	2.191328	-1.019778	-0.028163
C	4.038312	0.263082	-1.194531
C	-0.114043	-1.122336	0.180444
C	-0.992415	-0.556780	1.099181
C	-0.627025	-1.393175	-1.087644
C	-2.303967	-0.232355	0.776142
C	-1.929659	-1.111724	-1.437451
C	-2.769282	-0.526081	-0.504562
C	-2.890319	2.245424	1.808272
C	-3.360234	2.780513	0.481018
C	-5.232964	3.498157	-0.720217
H	5.076141	-3.414113	1.239412
H	5.300358	-2.707927	2.832219
H	6.256188	-0.654351	1.837725
H	7.130007	-2.041411	1.204769
H	2.927087	-2.513155	1.974813
H	3.654348	-0.953930	2.372521
H	6.460069	-0.375681	-0.586532
H	5.828549	-2.002273	-0.872759
H	-0.631078	-0.365079	2.100732
H	-2.280782	-1.347150	-2.432470
H	-3.370835	2.761980	2.640053
H	-1.811322	2.360750	1.890802
H	-6.286042	3.666656	-0.512832
H	-5.130233	2.731365	-1.488018
H	-4.781300	4.421418	-1.084304

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	1.720822
S2	C16	1.785973
S2	C15	1.762127
S3	C23	1.823521
S3	C20	1.767268
F4	C19	1.334965
O5	C16	1.197029
O6	C24	1.328709
O6	C25	1.421093
O7	C24	1.198949
N8	N9	1.395055
N8	C15	1.371028
N8	C13	1.457339
N9	C14	1.452853
N9	C16	1.360349
N10	C15	1.265207
N10	C17	1.384187
C11	H26	1.093231
C11	H27	1.090934
C11	C13	1.519585
C11	C12	1.523180
C12	H29	1.090912
C12	C14	1.519294
C12	H28	1.093241
C13	H30	1.086505
C13	H31	1.096712
C14	H32	1.087388
C14	H33	1.095792
C17	C18	1.391211
C17	C19	1.394472
C18	H34	1.081859
C18	C20	1.389163
C19	C21	1.377837
C20	C22	1.393914
C21	H35	1.081099
C21	C22	1.385001
C23	C24	1.506235
C23	H37	1.088277
C23	H36	1.090681
C25	H39	1.089973
C25	H38	1.086450
C25	H40	1.090399

Total SCF energy

	Value	Units
Total Energy	-2327.11488628	Eh
Nuclear Repulsion	2719.54565919	Eh
Electronic Energy	-5046.66054547	Eh
One Electron Energy	-8609.01157121	Eh
Two Electron Energy	3562.35102574	Eh
Potential Energy	-4648.03292622	Eh
Kinetic Energy	2320.91803994	Eh
Virial Ratio	2.00267000
Dispersion correction	-0.020935984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.03805	-22.01206	1.02600
y	2.02397	-2.58565	-0.56168
z	13.88280	-12.56964	1.31317
μ [Debye]			4.46992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11488628	Eh
Final Single Point Energy	-2327.13582226
Nuclear Repulsion	2719.54565919	Eh
Dispersion correction	-0.020935984	Eh

Report data

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