fluthiacet-methyl_CONF45_gas

Title:	fluthiacet-methyl_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363706
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_CONF45_gas
Cl	-4.705157	-1.331092	0.996319
S	1.899890	-0.664281	1.802545
S	-3.932968	0.911126	-0.911395
F	0.049091	-2.949132	1.027234
O	4.316840	-0.228119	2.806676
O	-3.042897	3.889490	-0.686080
O	-1.076391	3.211983	-1.505941
N	3.195312	-0.838483	-0.419288
N	4.124223	-0.427531	0.536509
N	0.917135	-0.943452	-0.730941
C	4.874328	-0.710727	-2.172290
C	5.882431	-0.252598	-1.126362
C	3.463070	-0.330430	-1.758760
C	5.500594	-0.791112	0.242374
C	1.907847	-0.858734	0.049726
C	3.663647	-0.391137	1.816685
C	-0.384328	-1.031854	-0.270739
C	-1.330444	-0.118072	-0.734792
C	-0.825995	-2.039819	0.581153
C	-2.665991	-0.185805	-0.362433
C	-2.144189	-2.136161	0.971707
C	-3.056125	-1.209262	0.503446
C	-3.073789	2.001218	-2.070108
C	-2.265332	3.087229	-1.398801
C	-2.402934	4.934066	0.036495
H	5.092417	-0.261217	-3.142212
H	4.934440	-1.794829	-2.299969
H	6.886769	-0.596369	-1.378245
H	5.914765	0.839461	-1.089671
H	3.331512	0.757875	-1.776190
H	2.719551	-0.768838	-2.418674
H	5.606782	-1.881322	0.270504
H	6.121813	-0.368723	1.028416
H	-0.963245	0.660193	-1.387667
H	-2.456830	-2.933458	1.631750
H	-2.450822	1.436311	-2.762055
H	-3.881062	2.454755	-2.649408
H	-1.718801	4.536729	0.786464
H	-3.198148	5.486009	0.529081
H	-1.849775	5.601476	-0.624414

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	1.725420
S2	C15	1.763590
S2	C16	1.784838
S3	C20	1.763476
S3	C23	1.808067
F4	C19	1.338512
O5	C16	1.197213
O6	C25	1.422254
O6	C24	1.325217
O7	C24	1.200260
N8	C15	1.370383
N8	N9	1.394742
N8	C13	1.457394
N9	C16	1.360994
N9	C14	1.453652
N10	C15	1.264171
N10	C17	1.383259
C11	H27	1.093249
C11	H26	1.091041
C11	C13	1.518974
C11	C12	1.523194
C12	H28	1.091017
C12	H29	1.093154
C12	C14	1.519617
C13	H30	1.096366
C13	H31	1.086512
C14	H32	1.095730
C14	H33	1.087284
C17	C18	1.394804
C17	C19	1.391684
C18	H34	1.080175
C18	C20	1.388137
C19	C21	1.378205
C20	C22	1.396215
C21	C22	1.382041
C21	H35	1.081242
C23	H36	1.089036
C23	C24	1.511184
C23	H37	1.092233
C25	H40	1.090056
C25	H39	1.086116
C25	H38	1.090123

Total SCF energy

	Value	Units
Total Energy	-2327.11596979	Eh
Nuclear Repulsion	2705.69615272	Eh
Electronic Energy	-5032.81212251	Eh
One Electron Energy	-8581.12711485	Eh
Two Electron Energy	3548.31499234	Eh
Potential Energy	-4648.01979815	Eh
Kinetic Energy	2320.90382836	Eh
Virial Ratio	2.00267660
Dispersion correction	-0.019524524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.04876	-28.12725	0.92152
y	17.05510	-16.32317	0.73193
z	-16.67193	15.19979	-1.47213
μ [Debye]			4.79052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11596979	Eh
Final Single Point Energy	-2327.13549432
Nuclear Repulsion	2705.69615272	Eh
Dispersion correction	-0.019524524	Eh

Report data

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