fluthiacet-methyl_CONF114_gas

Title:	fluthiacet-methyl_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363736
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_CONF114_gas
Cl	-4.392866	-0.273299	0.853109
S	2.284218	0.147875	1.373394
S	-3.337216	0.667558	-2.041412
F	0.201794	-2.011292	1.790853
O	4.761410	0.760024	2.107314
O	-4.539717	3.112938	-0.216424
O	-2.463335	2.838972	0.574063
N	3.495830	-1.274795	-0.401312
N	4.490381	-0.545272	0.249305
N	1.216101	-1.270105	-0.706700
C	5.137328	-2.252460	-1.907258
C	6.216630	-1.443090	-1.199453
C	3.788886	-1.560098	-1.799528
C	5.805187	-1.165682	0.236695
C	2.227150	-0.910909	-0.035654
C	4.068906	0.190321	1.314530
C	-0.077944	-0.992192	-0.306937
C	-0.962223	-0.380634	-1.189996
C	-0.599075	-1.385252	0.925592
C	-2.286931	-0.124492	-0.861007
C	-1.912931	-1.171420	1.279212
C	-2.757382	-0.534259	0.385671
C	-2.894566	2.410385	-1.735774
C	-3.250165	2.817406	-0.330677
C	-5.012011	3.396545	1.093609
H	5.382661	-2.387467	-2.961625
H	5.068000	-3.249341	-1.463766
H	7.167730	-1.977515	-1.203156
H	6.378324	-0.494795	-1.718911
H	3.782692	-0.627914	-2.376875
H	2.984491	-2.189796	-2.169641
H	5.777663	-2.096158	0.814691
H	6.491289	-0.479849	0.727710
H	-0.594405	-0.098445	-2.167511
H	-2.269147	-1.499736	2.245705
H	-1.828792	2.556977	-1.899923
H	-3.455174	2.981828	-2.476537
H	-6.083660	3.547281	0.998616
H	-4.552458	4.297811	1.500292
H	-4.819611	2.566892	1.773614

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	1.720874
S2	C16	1.786163
S2	C15	1.763433
S3	C23	1.823952
S3	C20	1.767427
F4	C19	1.334913
O5	C16	1.196925
O6	C24	1.327907
O6	C25	1.421155
O7	C24	1.199217
N8	C13	1.456807
N8	N9	1.394503
N8	C15	1.369550
N9	C16	1.361412
N9	C14	1.453885
N10	C15	1.265521
N10	C17	1.382606
C11	H27	1.093281
C11	H26	1.090919
C11	C13	1.519627
C11	C12	1.523470
C12	H28	1.090970
C12	C14	1.519461
C12	H29	1.093273
C13	H31	1.086533
C13	H30	1.096510
C14	H33	1.087290
C14	H32	1.095729
C17	C18	1.391311
C17	C19	1.394705
C18	H34	1.081876
C18	C20	1.388774
C19	C21	1.377312
C20	C22	1.394073
C21	C22	1.384734
C21	H35	1.081106
C23	C24	1.505461
C23	H36	1.088259
C23	H37	1.090669
C25	H40	1.089839
C25	H38	1.086359
C25	H39	1.090349

Total SCF energy

	Value	Units
Total Energy	-2327.11450373	Eh
Nuclear Repulsion	2724.93771303	Eh
Electronic Energy	-5052.05221676	Eh
One Electron Energy	-8619.84594886	Eh
Two Electron Energy	3567.79373209	Eh
Potential Energy	-4648.03790230	Eh
Kinetic Energy	2320.92339856	Eh
Virial Ratio	2.00266752
Dispersion correction	-0.021071150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.49078	-22.48084	1.00995
y	2.91388	-3.35531	-0.44143
z	-12.78670	11.50722	-1.27948
μ [Debye]			4.29250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11450373	Eh
Final Single Point Energy	-2327.13557488
Nuclear Repulsion	2724.93771303	Eh
Dispersion correction	-0.021071150	Eh

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