fluthiacet-methyl_CONF93_gas

Title:	fluthiacet-methyl_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363677
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_CONF93_gas
Cl	-4.336700	-0.273555	-0.963433
S	2.282713	0.358148	-1.084701
S	-3.418874	0.604974	1.995152
F	0.323146	-1.916586	-1.750506
O	4.748310	1.172938	-1.635970
O	-2.568597	2.553285	-0.523682
O	-4.421635	3.524725	0.271151
N	3.495072	-1.138333	0.628726
N	4.472009	-0.302062	0.089499
N	1.204348	-1.273127	0.819746
C	5.120847	-2.138380	2.136252
C	6.179577	-1.210189	1.554849
C	3.739147	-1.518293	2.014090
C	5.822506	-0.838349	0.125682
C	2.225362	-0.812725	0.232477
C	4.057157	0.496419	-0.930916
C	-0.076946	-0.999800	0.374298
C	-1.008060	-0.427937	1.235297
C	-0.531437	-1.348464	-0.896510
C	-2.316252	-0.167050	0.850513
C	-1.832061	-1.140822	-1.302037
C	-2.725333	-0.545530	-0.427062
C	-2.954896	2.355851	1.771846
C	-3.418921	2.892212	0.441446
C	-2.928768	2.911272	-1.851208
H	5.134468	-3.096598	1.610330
H	5.323641	-2.346724	3.187646
H	6.255030	-0.301395	2.157761
H	7.161308	-1.685679	1.566254
H	2.958184	-2.220645	2.292236
H	3.648928	-0.637849	2.661493
H	6.485081	-0.071785	-0.268749
H	5.886954	-1.715702	-0.527508
H	-0.689716	-0.175160	2.238016
H	-2.140105	-1.440663	-2.294163
H	-3.465128	2.892807	2.570351
H	-1.878250	2.465768	1.900239
H	-3.888013	2.478738	-2.133650
H	-2.147312	2.507995	-2.489434
H	-2.978642	3.993411	-1.973956

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	1.719933
S2	C16	1.786455
S2	C15	1.763290
S3	C23	1.825024
S3	C20	1.766917
F4	C19	1.335060
O5	C16	1.196859
O6	C24	1.330186
O6	C25	1.421338
O7	C24	1.197710
N8	N9	1.394461
N8	C15	1.369378
N8	C13	1.457112
N9	C14	1.453532
N9	C16	1.360486
N10	C15	1.264644
N10	C17	1.383780
C11	H26	1.093143
C11	H27	1.090854
C11	C13	1.519384
C11	C12	1.523311
C12	H29	1.090879
C12	C14	1.519303
C12	H28	1.093207
C13	H30	1.086539
C13	H31	1.096564
C14	H32	1.087291
C14	H33	1.095700
C17	C18	1.391158
C17	C19	1.393945
C18	H34	1.081982
C18	C20	1.388340
C19	C21	1.378111
C20	C22	1.393841
C21	H35	1.081254
C21	C22	1.384879
C23	C24	1.507636
C23	H37	1.089832
C23	H36	1.089160
C25	H39	1.086572
C25	H40	1.090220
C25	H38	1.089500

Total SCF energy

	Value	Units
Total Energy	-2327.11390825	Eh
Nuclear Repulsion	2747.50568837	Eh
Electronic Energy	-5074.61959662	Eh
One Electron Energy	-8664.33812461	Eh
Two Electron Energy	3589.71852799	Eh
Potential Energy	-4648.05040495	Eh
Kinetic Energy	2320.93649671	Eh
Virial Ratio	2.00266160
Dispersion correction	-0.021757450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.28429	-25.99505	2.28924
y	1.83484	-2.72937	-0.89452
z	11.90757	-11.04465	0.86291
μ [Debye]			6.62108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11390825	Eh
Final Single Point Energy	-2327.1356657
Nuclear Repulsion	2747.50568837	Eh
Dispersion correction	-0.021757450	Eh

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