fluthiacet-methyl_CONF106_gas

Title:	fluthiacet-methyl_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363742
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_CONF106_gas
Cl	-4.676081	-0.926756	-1.261180
S	1.933972	-0.107013	-1.812283
S	-2.916265	1.785743	-1.245195
F	-0.638287	-3.349950	0.430232
O	4.377109	0.400950	-2.716616
O	-1.964411	2.894172	1.433040
O	-3.371361	1.510552	2.481879
N	3.200061	-0.678230	0.362363
N	4.181299	-0.450881	-0.603152
N	0.949345	-1.143207	0.519205
C	4.889479	-1.203111	2.029284
C	5.958886	-0.969793	0.969603
C	3.586061	-1.643001	1.384278
C	5.456685	0.010282	-0.077281
C	1.928896	-0.702520	-0.147061
C	3.719498	-0.010514	-1.805412
C	-0.347954	-1.053023	0.048402
C	-0.939235	0.144175	-0.347846
C	-1.158641	-2.187794	0.043946
C	-2.268583	0.218236	-0.753277
C	-2.475063	-2.152511	-0.358350
C	-3.029274	-0.947773	-0.763928
C	-3.874262	2.195943	0.243579
C	-3.060232	2.145427	1.514464
C	-1.104291	2.886087	2.563567
H	5.208353	-1.966527	2.740321
H	4.720828	-0.285114	2.598857
H	6.871216	-0.574881	1.418877
H	6.220557	-1.914530	0.486277
H	3.689980	-2.637163	0.934204
H	2.773687	-1.684280	2.104704
H	5.334802	1.008116	0.358646
H	6.143028	0.088525	-0.916809
H	-0.363485	1.060138	-0.312512
H	-3.061619	-3.060621	-0.356338
H	-4.245017	3.210438	0.076522
H	-4.730376	1.532110	0.346088
H	-0.722305	1.884892	2.766719
H	-1.607574	3.255941	3.457460
H	-0.277932	3.546292	2.314224

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	1.720370
S2	C16	1.788145
S2	C15	1.768507
S3	C23	1.817270
S3	C20	1.765943
F4	C19	1.330636
O5	C16	1.196682
O6	C25	1.420550
O6	C24	1.329689
O7	C24	1.198232
N8	N9	1.395254
N8	C15	1.369658
N8	C13	1.457426
N9	C14	1.454586
N9	C16	1.361107
N10	C15	1.263976
N10	C17	1.383030
C11	C12	1.523480
C11	H26	1.090898
C11	C13	1.519353
C11	H27	1.093424
C12	H29	1.092979
C12	C14	1.519447
C12	H28	1.090939
C13	H31	1.086586
C13	H30	1.096232
C14	H32	1.095701
C14	H33	1.087196
C17	C18	1.392806
C17	C19	1.394611
C18	H34	1.082462
C18	C20	1.391771
C19	C21	1.376973
C20	C22	1.392243
C21	C22	1.386736
C21	H35	1.081072
C23	H36	1.092963
C23	H37	1.088170
C23	C24	1.510081
C25	H40	1.086698
C25	H38	1.090677
C25	H39	1.090473

Total SCF energy

	Value	Units
Total Energy	-2327.11511764	Eh
Nuclear Repulsion	2740.76841732	Eh
Electronic Energy	-5067.88353496	Eh
One Electron Energy	-8650.93525332	Eh
Two Electron Energy	3583.05171836	Eh
Potential Energy	-4648.02162079	Eh
Kinetic Energy	2320.90650315	Eh
Virial Ratio	2.00267508
Dispersion correction	-0.021302341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.11434	-29.30490	1.80944
y	8.58347	-8.42097	0.16250
z	19.43812	-18.11116	1.32696
μ [Debye]			5.71837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11511764	Eh
Final Single Point Energy	-2327.13641998
Nuclear Repulsion	2740.76841732	Eh
Dispersion correction	-0.021302341	Eh

Report data

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