fluthiacet-methyl_CONF31_gas

Title:	fluthiacet-methyl_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363714
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_CONF31_gas
Cl	-4.874645	-0.867714	-0.250946
S	1.587830	1.021530	-0.049270
S	-3.186377	0.850169	1.914630
F	-0.566108	-2.996259	-1.643236
O	3.872424	2.358553	-0.249305
O	-2.538815	2.107676	-1.371827
O	-1.234904	2.877252	0.275042
N	3.164864	-0.989148	0.319146
N	3.988595	0.088809	-0.006525
N	0.967508	-1.641555	0.127447
C	5.088482	-2.471860	0.458544
C	5.979616	-1.296702	0.077847
C	3.687936	-2.283406	-0.099504
C	5.340569	0.008210	0.521367
C	1.831277	-0.717780	0.159436
C	3.354317	1.286234	-0.130591
C	-0.388520	-1.392290	0.061033
C	-1.064400	-0.496344	0.886179
C	-1.166841	-2.122817	-0.838825
C	-2.442184	-0.311627	0.812944
C	-2.530638	-1.962378	-0.940668
C	-3.171059	-1.056119	-0.108962
C	-3.498469	2.221882	0.755371
C	-2.288014	2.458977	-0.115214
C	-1.462978	2.212359	-2.295713
H	5.498061	-3.408427	0.077592
H	5.036226	-2.564026	1.546705
H	6.963443	-1.388931	0.540125
H	6.132210	-1.276069	-1.004504
H	3.693605	-2.344666	-1.194172
H	3.001501	-3.038721	0.272916
H	5.312447	0.069680	1.615104
H	5.885120	0.871669	0.147023
H	-0.516274	0.069628	1.628234
H	-3.086782	-2.542883	-1.663727
H	-4.391544	2.025491	0.165709
H	-3.669943	3.096233	1.384343
H	-1.095297	3.235898	-2.371414
H	-1.862725	1.896365	-3.255214
H	-0.633165	1.563451	-2.015178

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	1.719843
S2	C16	1.788060
S2	C15	1.768622
S3	C20	1.765589
S3	C23	1.822877
F4	C19	1.330736
O5	C16	1.196827
O6	C24	1.328680
O6	C25	1.421953
O7	C24	1.198455
N8	C15	1.370256
N8	N9	1.395201
N8	C13	1.457387
N9	C16	1.360708
N9	C14	1.453616
N10	C17	1.380346
N10	C15	1.265101
C11	H27	1.093307
C11	H26	1.090888
C11	C13	1.519362
C11	C12	1.523170
C12	H29	1.093249
C12	H28	1.090927
C12	C14	1.519173
C13	H30	1.096395
C13	H31	1.086458
C14	H33	1.087304
C14	H32	1.095824
C17	C18	1.392982
C17	C19	1.396137
C18	H34	1.082318
C18	C20	1.392039
C19	C21	1.376973
C20	C22	1.391200
C21	C22	1.386787
C21	H35	1.081248
C23	C24	1.509746
C23	H37	1.090641
C23	H36	1.088050
C25	H40	1.090124
C25	H38	1.090207
C25	H39	1.086412

Total SCF energy

	Value	Units
Total Energy	-2327.11451557	Eh
Nuclear Repulsion	2806.28942350	Eh
Electronic Energy	-5133.40393906	Eh
One Electron Energy	-8782.34888164	Eh
Two Electron Energy	3648.94494258	Eh
Potential Energy	-4648.03330044	Eh
Kinetic Energy	2320.91878487	Eh
Virial Ratio	2.00266952
Dispersion correction	-0.023165469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.96964	-30.71218	1.25746
y	1.08226	-2.06792	-0.98566
z	-1.80832	1.30043	-0.50789
μ [Debye]			4.26135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11451557	Eh
Final Single Point Energy	-2327.13768104
Nuclear Repulsion	2806.2894235	Eh
Dispersion correction	-0.023165469	Eh

Report data

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