fluthiacet-methyl_CONF54_gas

Title:	fluthiacet-methyl_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/288570
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClFN3O3S2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

40
fluthiacet-methyl_CONF54_gas
Cl	-4.604149	-1.607940	-0.935579
S	1.745276	-0.464328	-1.514344
S	-3.915630	1.022914	0.438367
F	0.107203	-3.199814	-0.248555
O	4.117356	-0.111261	-2.657161
O	-3.069413	4.048299	0.054551
O	-1.140617	3.351105	0.944187
N	3.155703	-0.555830	0.648417
N	4.064184	-0.511523	-0.407578
N	0.905195	-0.896971	1.036724
C	4.965570	-0.821231	2.248886
C	5.952776	-0.778160	1.088849
C	3.615870	-1.343167	1.785364
C	5.371319	0.020940	-0.065939
C	1.853991	-0.669921	0.234861
C	3.523087	-0.335508	-1.642215
C	-0.386097	-1.044975	0.547443
C	-1.332346	-0.037280	0.711951
C	-0.785272	-2.219940	-0.080530
C	-2.642590	-0.186397	0.270825
C	-2.072139	-2.397090	-0.536966
C	-2.993329	-1.380706	-0.360111
C	-3.193745	2.256425	1.551281
C	-2.332654	3.266325	0.831543
C	-2.375064	4.999300	-0.743538
H	5.337857	-1.461758	3.049731
H	4.840603	0.180092	2.669389
H	6.896106	-0.326122	1.398578
H	6.176790	-1.792695	0.748966
H	3.684081	-2.400169	1.501806
H	2.861241	-1.250406	2.561943
H	5.277171	1.078103	0.206290
H	5.991921	-0.047370	-0.956122
H	-0.996082	0.876355	1.180853
H	-2.354850	-3.319892	-1.024384
H	-4.059017	2.754367	1.992765
H	-2.636563	1.779789	2.356348
H	-3.135947	5.514089	-1.322742
H	-1.670514	4.513407	-1.418409
H	-1.833537	5.719236	-0.129681

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	1.725555
S2	C16	1.787053
S2	C15	1.764598
S3	C23	1.811421
S3	C20	1.763841
F4	C19	1.336000
O5	C16	1.197313
O6	C25	1.422487
O6	C24	1.325901
O7	C24	1.200345
N8	C13	1.457498
N8	N9	1.393710
N8	C15	1.370584
N9	C14	1.452183
N9	C16	1.359447
N10	C17	1.388789
N10	C15	1.262834
C11	C12	1.523849
C11	C13	1.519526
C11	H27	1.093200
C11	H26	1.090974
C12	C14	1.519930
C12	H29	1.093153
C12	H28	1.090936
C13	H30	1.096499
C13	H31	1.086805
C14	H32	1.095703
C14	H33	1.087308
C17	C18	1.392085
C17	C19	1.390767
C18	C20	1.390528
C18	H34	1.080588
C19	C21	1.376860
C20	C22	1.395519
C21	C22	1.383078
C21	H35	1.081233
C23	C24	1.509768
C23	H36	1.091581
C23	H37	1.088929
C25	H40	1.090128
C25	H39	1.089924
C25	H38	1.086015

Total SCF energy

	Value	Units
Total Energy	-2327.11615955	Eh
Nuclear Repulsion	2708.77443483	Eh
Electronic Energy	-5035.89059438	Eh
One Electron Energy	-8587.32818859	Eh
Two Electron Energy	3551.43759421	Eh
Potential Energy	-4648.02230194	Eh
Kinetic Energy	2320.90614239	Eh
Virial Ratio	2.00267569
Dispersion correction	-0.019745710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.28564	-28.29651	0.98912
y	16.49341	-15.82321	0.67020
z	13.46259	-12.13835	1.32424
μ [Debye]			4.53350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11615955	Eh
Nuclear Repulsion	2708.77443483	Eh
Dispersion correction	-0.019745710	Eh

Report data

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