benthiavalicarb_CONF9_gas

Title:	benthiavalicarb_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399398
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF9_gas
S	0.938939	-0.598269	-0.988312
F	5.715989	1.310630	-1.051844
O	-2.098738	-2.113560	-1.814549
O	-1.261302	2.687066	-0.116219
O	-1.856249	1.087678	1.354383
N	-2.513320	1.018762	-0.827164
N	-1.587759	-1.611007	0.334850
N	1.888880	-2.033601	0.936760
C	-4.356412	-0.351422	0.214460
C	-3.236332	-0.243878	-0.831743
C	-2.258103	-1.426333	-0.828255
C	-0.490031	-2.540120	0.469417
C	-5.083595	-1.682419	0.046886
C	-5.330740	0.812108	0.076292
C	0.819563	-1.821414	0.268625
C	-0.537473	-3.258939	1.809031
C	-1.868858	1.555202	0.233670
C	2.593055	-0.369675	-0.553699
C	2.918855	-1.234358	0.503216
C	-0.467905	3.368058	0.873075
C	3.524163	0.506518	-1.098674
C	4.210099	-1.220537	1.025452
C	-0.383660	4.810977	0.418497
C	0.897926	2.718508	0.997026
C	4.788507	0.485063	-0.553554
C	5.147301	-0.358382	0.494472
H	-3.715693	-0.290703	-1.811935
H	-3.929640	-0.319372	1.218395
H	-0.592640	-3.271090	-0.336898
H	-5.515794	-1.778914	-0.951243
H	-5.898425	-1.761305	0.766690
H	-4.427789	-2.538543	0.207788
H	-6.133156	0.724621	0.809444
H	-5.792739	0.825886	-0.913941
H	-4.849899	1.776634	0.234641
H	-2.363832	1.460234	-1.717896
H	-1.689453	-0.906923	1.056028
H	-0.466256	-2.557231	2.640067
H	0.287156	-3.961770	1.901311
H	-1.475195	-3.805602	1.895684
H	-0.983460	3.317632	1.835105
H	3.284993	1.173777	-1.915521
H	4.464498	-1.885772	1.838982
H	0.120336	4.896029	-0.545191
H	-1.372179	5.261268	0.330243
H	0.184644	5.393475	1.143312
H	0.828196	1.684490	1.330724
H	1.499728	3.259936	1.727637
H	1.432692	2.738265	0.046030
H	6.157320	-0.329164	0.879632

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C18	1.725469
S1	C15	1.757904
F2	C25	1.337937
O3	C11	1.212623
O4	C17	1.331414
O4	C20	1.439421
O5	C17	1.214387
N6	C17	1.352209
N6	H36	1.005310
N6	C10	1.455001
N7	H37	1.013002
N7	C11	1.355094
N7	C12	1.444426
N8	C15	1.278619
N8	C19	1.373899
C9	H28	1.091351
C9	C13	1.525919
C9	C14	1.523879
C9	C10	1.536452
C10	H27	1.092134
C10	C11	1.534648
C12	C16	1.521025
C12	C15	1.507280
C12	H29	1.093156
C13	H30	1.091956
C13	H32	1.090376
C13	H31	1.090087
C14	H34	1.092792
C14	H35	1.089308
C14	H33	1.090430
C16	H38	1.089994
C16	H39	1.087428
C16	H40	1.088886
C18	C19	1.403884
C18	C21	1.389847
C19	C22	1.392922
C20	C23	1.515174
C20	C24	1.517489
C20	H41	1.092631
C21	C25	1.377019
C21	H42	1.081516
C22	H43	1.081244
C22	C26	1.379710
C23	H46	1.089784
C23	H44	1.090844
C23	H45	1.089826
C24	H47	1.088765
C24	H48	1.090460
C24	H49	1.091219
C25	C26	1.392297
C26	H50	1.081360

Total SCF energy

	Value	Units
Total Energy	-1588.54825034	Eh
Nuclear Repulsion	2688.76707131	Eh
Electronic Energy	-4277.31532164	Eh
One Electron Energy	-7520.98945984	Eh
Two Electron Energy	3243.67413820	Eh
Potential Energy	-3171.41899178	Eh
Kinetic Energy	1582.87074145	Eh
Virial Ratio	2.00358684
Dispersion correction	-0.028664550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.65592	34.19660	-0.45932
y	7.26080	-6.25358	1.00722
z	11.95001	-11.49489	0.45512
μ [Debye]			3.04230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54825034	Eh
Final Single Point Energy	-1588.57691489
Nuclear Repulsion	2688.76707131	Eh
Dispersion correction	-0.028664550	Eh

Report data

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