fluthiacet-methyl_CONF35_gas

Title:	fluthiacet-methyl_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363710
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_CONF35_gas
Cl	-4.761914	-0.560300	0.321493
S	1.555210	0.914397	0.276737
S	-3.067939	0.954805	-1.949253
F	-0.575911	-2.960988	1.635627
O	3.797177	2.292677	0.619443
O	-1.492237	2.081938	0.827799
O	-3.389439	3.244287	0.580176
N	3.195708	-1.005768	-0.274268
N	3.982538	0.058935	0.168106
N	1.002368	-1.717755	-0.207864
C	5.161753	-2.420319	-0.504332
C	6.011213	-1.263385	0.005606
C	3.744939	-2.320903	0.034460
C	5.347373	0.060885	-0.332232
C	1.853240	-0.786766	-0.118077
C	3.312962	1.220619	0.395583
C	-0.350059	-1.431148	-0.130781
C	-0.990795	-0.548007	-0.990698
C	-1.145104	-2.083167	0.812716
C	-2.344401	-0.248399	-0.877370
C	-2.491818	-1.832293	0.935819
C	-3.091178	-0.898737	0.099282
C	-2.208016	2.454515	-1.360958
C	-2.452117	2.664609	0.112668
C	-1.649342	2.078649	2.240153
H	5.136070	-2.412117	-1.597253
H	5.588234	-3.377552	-0.201519
H	6.138212	-1.338849	1.088758
H	7.007473	-1.287348	-0.438103
H	3.087594	-3.054224	-0.424863
H	3.727658	-2.484500	1.118301
H	5.860139	0.899458	0.132578
H	5.341539	0.221842	-1.416105
H	-0.417887	-0.078129	-1.780425
H	-3.068091	-2.347644	1.691771
H	-1.144846	2.399860	-1.593233
H	-2.652859	3.273989	-1.924641
H	-1.682947	3.090620	2.644119
H	-0.780912	1.557523	2.633747
H	-2.556906	1.551387	2.535682

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	1.719092
S2	C16	1.788180
S2	C15	1.771625
S3	C20	1.766392
S3	C23	1.826113
F4	C19	1.331065
O5	C16	1.197450
O6	C25	1.421069
O6	C24	1.331273
O7	C24	1.197148
N8	C15	1.369152
N8	N9	1.395847
N8	C13	1.458269
N9	C16	1.359995
N9	C14	1.453656
N10	C17	1.384610
N10	C15	1.264431
C11	C12	1.523192
C11	H26	1.093253
C11	H27	1.090815
C11	C13	1.519060
C12	C14	1.519378
C12	H28	1.093180
C12	H29	1.090865
C13	H31	1.096254
C13	H30	1.086665
C14	H32	1.087282
C14	H33	1.095775
C17	C18	1.389222
C17	C19	1.395497
C18	C20	1.390992
C18	H34	1.082902
C19	C21	1.375402
C20	C22	1.390850
C21	H35	1.081268
C21	C22	1.389444
C23	H36	1.089619
C23	H37	1.089569
C23	C24	1.508409
C25	H40	1.090420
C25	H38	1.090139
C25	H39	1.086581

Total SCF energy

	Value	Units
Total Energy	-2327.11230752	Eh
Nuclear Repulsion	2812.01255041	Eh
Electronic Energy	-5139.12485793	Eh
One Electron Energy	-8793.30823215	Eh
Two Electron Energy	3654.18337421	Eh
Potential Energy	-4648.03460917	Eh
Kinetic Energy	2320.92230165	Eh
Virial Ratio	2.00266705
Dispersion correction	-0.023518523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.65234	-32.11166	2.54069
y	0.34362	-1.52321	-1.17959
z	-0.23360	0.08646	-0.14714
μ [Debye]			7.12981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11230752	Eh
Final Single Point Energy	-2327.13582604
Nuclear Repulsion	2812.01255041	Eh
Dispersion correction	-0.023518523	Eh

Report data

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