fluthiacet-methyl_CONF20_gas

Title:	fluthiacet-methyl_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363722
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_CONF20_gas
Cl	-4.534053	-0.463240	-0.473004
S	1.950197	0.810414	-0.296127
S	-2.770998	1.001501	1.797033
F	-0.422426	-2.982482	-1.805173
O	4.295138	2.040638	-0.489542
O	-4.185856	3.205350	-0.176323
O	-2.499799	2.393486	-1.404770
N	3.431053	-1.258209	0.151850
N	4.302725	-0.226505	-0.197252
N	1.195775	-1.799448	0.019644
C	5.281095	-2.831532	0.287081
C	6.225247	-1.703686	-0.109128
C	3.886734	-2.580119	-0.262070
C	5.652539	-0.364406	0.324162
C	2.110143	-0.927181	-0.003733
C	3.728139	0.995189	-0.355112
C	-0.136864	-1.439078	-0.063596
C	-0.742441	-0.516625	0.782568
C	-0.958368	-2.071216	-0.997589
C	-2.089695	-0.183336	0.678133
C	-2.296501	-1.775978	-1.121469
C	-2.861778	-0.822306	-0.286433
C	-2.251158	2.542304	0.970193
C	-2.965830	2.705856	-0.345147
C	-4.998794	3.297758	-1.338087
H	5.642513	-3.789306	-0.089876
H	5.232374	-2.913131	1.376246
H	7.206170	-1.838793	0.348954
H	6.372773	-1.700132	-1.192429
H	3.880634	-2.647472	-1.356493
H	3.167152	-3.298267	0.121219
H	5.633373	-0.289824	1.417410
H	6.235165	0.468076	-0.062829
H	-0.158275	-0.056112	1.569364
H	-2.890439	-2.277269	-1.872941
H	-2.500969	3.342690	1.667516
H	-1.174662	2.530752	0.808543
H	-4.561853	3.962179	-2.083858
H	-5.950807	3.701753	-1.005086
H	-5.156011	2.318109	-1.789919

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	1.720535
S2	C16	1.788491
S2	C15	1.769269
S3	C20	1.766338
S3	C23	1.824273
F4	C19	1.330350
O5	C16	1.196880
O6	C24	1.329082
O6	C25	1.420951
O7	C24	1.198983
N8	C15	1.370616
N8	N9	1.395026
N8	C13	1.458225
N9	C16	1.359266
N9	C14	1.453577
N10	C17	1.383012
N10	C15	1.263909
C11	H27	1.093303
C11	H26	1.090894
C11	C13	1.519545
C11	C12	1.523299
C12	H29	1.093306
C12	H28	1.091010
C12	C14	1.519673
C13	H30	1.096511
C13	H31	1.086483
C14	H33	1.087309
C14	H32	1.095957
C17	C18	1.390553
C17	C19	1.395281
C18	H34	1.082760
C18	C20	1.391791
C19	C21	1.375904
C20	C22	1.390965
C21	C22	1.387917
C21	H35	1.081094
C23	C24	1.505863
C23	H37	1.088627
C23	H36	1.090542
C25	H40	1.090221
C25	H38	1.090205
C25	H39	1.086476

Total SCF energy

	Value	Units
Total Energy	-2327.11525322	Eh
Nuclear Repulsion	2737.07138080	Eh
Electronic Energy	-5064.18663402	Eh
One Electron Energy	-8643.99639838	Eh
Two Electron Energy	3579.80976436	Eh
Potential Energy	-4648.02823819	Eh
Kinetic Energy	2320.91298497	Eh
Virial Ratio	2.00267234
Dispersion correction	-0.021423301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.07903	-24.78754	1.29149
y	1.37034	-2.08578	-0.71544
z	1.99605	-1.58665	0.40939
μ [Debye]			3.89435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11525322	Eh
Final Single Point Energy	-2327.13667652
Nuclear Repulsion	2737.0713808	Eh
Dispersion correction	-0.021423301	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License