fluthiacet-methyl_CONF11_gas

Title:	fluthiacet-methyl_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363740
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_CONF11_gas
Cl	-4.868807	-1.162842	-0.561909
S	1.441435	0.787536	-0.641439
S	-3.319309	0.804312	1.473307
F	-0.462618	-3.333527	-1.537194
O	3.646305	2.209172	-1.031563
O	-1.892734	3.655131	0.435685
O	-1.628187	2.134200	-1.185713
N	3.122348	-0.991563	0.195862
N	3.889330	0.040399	-0.347078
N	0.956867	-1.777454	0.164798
C	5.119773	-2.306542	0.637189
C	5.950055	-1.187525	0.021538
C	3.717917	-2.314456	0.052153
C	5.237628	0.144609	0.185382
C	1.778433	-0.835402	-0.022574
C	3.189648	1.146588	-0.718488
C	-0.402864	-1.575174	0.008691
C	-1.122378	-0.606205	0.700455
C	-1.121948	-2.404064	-0.850006
C	-2.494027	-0.444717	0.538201
C	-2.481870	-2.281213	-1.027170
C	-3.168971	-1.301774	-0.326062
C	-3.592268	2.058291	0.175613
C	-2.272394	2.608126	-0.291287
C	-0.621228	4.215706	0.131217
H	5.583826	-3.277488	0.458425
H	5.059580	-2.174777	1.720751
H	6.932218	-1.128098	0.492759
H	6.113726	-1.382985	-1.041498
H	3.738961	-2.599293	-1.006299
H	3.068489	-3.012658	0.573128
H	5.196444	0.430283	1.242535
H	5.739679	0.939196	-0.361134
H	-0.606503	0.040177	1.398803
H	-2.998402	-2.940992	-1.710360
H	-4.134742	1.614142	-0.656758
H	-4.214200	2.824161	0.638760
H	-0.502197	5.065876	0.796919
H	-0.566528	4.552930	-0.903857
H	0.183887	3.501698	0.307279

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	1.721734
S2	C16	1.786366
S2	C15	1.769319
S3	C23	1.825097
S3	C20	1.765103
F4	C19	1.330731
O5	C16	1.198180
O6	C25	1.422558
O6	C24	1.329981
O7	C24	1.199836
N8	N9	1.395704
N8	C15	1.370477
N8	C13	1.457875
N9	C14	1.453369
N9	C16	1.360571
N10	C15	1.263939
N10	C17	1.383530
C11	H26	1.090889
C11	H27	1.093203
C11	C12	1.523349
C11	C13	1.519056
C12	H28	1.090974
C12	H29	1.093178
C12	C14	1.519532
C13	H30	1.096310
C13	H31	1.086581
C14	H32	1.095846
C14	H33	1.087246
C17	C18	1.391093
C17	C19	1.393378
C18	H34	1.082417
C18	C20	1.390621
C19	C21	1.376905
C20	C22	1.391778
C21	C22	1.386709
C21	H35	1.081139
C23	H37	1.089891
C23	C24	1.504122
C23	H36	1.088296
C25	H40	1.090420
C25	H38	1.086332
C25	H39	1.089996

Total SCF energy

	Value	Units
Total Energy	-2327.11676479	Eh
Nuclear Repulsion	2778.24159207	Eh
Electronic Energy	-5105.35835686	Eh
One Electron Energy	-8726.44301445	Eh
Two Electron Energy	3621.08465759	Eh
Potential Energy	-4648.03085953	Eh
Kinetic Energy	2320.91409474	Eh
Virial Ratio	2.00267251
Dispersion correction	-0.021958235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.07991	-32.50211	1.57780
y	7.66091	-7.91810	-0.25719
z	5.65946	-5.05181	0.60765
μ [Debye]			4.34701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11676479	Eh
Final Single Point Energy	-2327.13872302
Nuclear Repulsion	2778.24159207	Eh
Dispersion correction	-0.021958235	Eh

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