fluthiacet-methyl_CONF34_gas

Title:	fluthiacet-methyl_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363711
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_CONF34_gas
Cl	-4.529374	-0.449811	-0.459887
S	1.980482	0.758012	-0.588371
S	-2.675097	0.898919	1.811012
F	-0.467644	-2.866034	-2.105184
O	4.323178	2.007447	-0.571205
O	-4.240630	3.158672	0.012567
O	-2.613871	2.430585	-1.342332
N	3.453525	-1.331647	-0.222551
N	4.308550	-0.234280	-0.126505
N	1.205282	-1.836839	-0.219656
C	5.275673	-2.853927	0.303818
C	6.196602	-1.648432	0.441864
C	3.838744	-2.464996	0.607339
C	5.701893	-0.510083	-0.434144
C	2.132311	-0.984412	-0.320381
C	3.747629	0.968214	-0.425050
C	-0.124424	-1.452244	-0.266734
C	-0.694294	-0.573683	0.648044
C	-0.975143	-2.013450	-1.218293
C	-2.041283	-0.228018	0.607592
C	-2.316401	-1.708623	-1.276882
C	-2.849491	-0.810596	-0.363588
C	-2.233499	2.481766	1.018814
C	-3.025006	2.687699	-0.245721
C	-5.116060	3.297733	-1.097782
H	5.335197	-3.255705	-0.711209
H	5.577115	-3.652421	0.983386
H	6.229150	-1.317262	1.483263
H	7.217248	-1.903709	0.153737
H	3.147560	-3.272135	0.379296
H	3.722511	-2.207292	1.667093
H	6.258591	0.406647	-0.255514
H	5.800775	-0.769204	-1.494065
H	-0.078208	-0.156330	1.434181
H	-2.937871	-2.160029	-2.037506
H	-2.456181	3.248239	1.761914
H	-1.168372	2.498021	0.794669
H	-4.729970	4.008873	-1.828571
H	-6.054667	3.666836	-0.693859
H	-5.282724	2.341272	-1.593380

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	1.720885
S2	C16	1.787083
S2	C15	1.769438
S3	C20	1.766331
S3	C23	1.824278
F4	C19	1.330801
O5	C16	1.196922
O6	C24	1.329011
O6	C25	1.420771
O7	C24	1.199039
N8	N9	1.394456
N8	C15	1.369580
N8	C13	1.456568
N9	C16	1.360056
N9	C14	1.453311
N10	C15	1.263392
N10	C17	1.385008
C11	H26	1.093274
C11	H27	1.090996
C11	C13	1.519262
C11	C12	1.523281
C12	H29	1.090826
C12	H28	1.093273
C12	C14	1.519199
C13	H30	1.086836
C13	H31	1.096814
C14	H33	1.095607
C14	H32	1.087297
C17	C18	1.390482
C17	C19	1.394324
C18	H34	1.082477
C18	C20	1.391222
C19	C21	1.376708
C20	C22	1.391326
C21	C22	1.387351
C21	H35	1.080991
C23	C24	1.505968
C23	H37	1.088577
C23	H36	1.090535
C25	H40	1.090051
C25	H38	1.090339
C25	H39	1.086450

Total SCF energy

	Value	Units
Total Energy	-2327.11469403	Eh
Nuclear Repulsion	2735.13756668	Eh
Electronic Energy	-5062.25226071	Eh
One Electron Energy	-8640.12698555	Eh
Two Electron Energy	3577.87472483	Eh
Potential Energy	-4648.03199543	Eh
Kinetic Energy	2320.91730140	Eh
Virial Ratio	2.00267023
Dispersion correction	-0.021413425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.72365	-24.41336	1.31028
y	1.39753	-2.11102	-0.71349
z	4.87221	-4.26963	0.60258
μ [Debye]			4.08986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11469403	Eh
Final Single Point Energy	-2327.13610746
Nuclear Repulsion	2735.13756668	Eh
Dispersion correction	-0.021413425	Eh

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