benthiavalicarb_CONF199_gas

Title:	benthiavalicarb_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399497
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_CONF199_gas
S	2.323742	-3.011751	-1.520155
F	7.264001	-1.987104	-0.509938
O	-1.389607	0.089427	-1.547010
O	-4.672357	2.985635	-0.328411
O	-4.026117	2.382002	1.752533
N	-2.855909	1.757363	-0.087935
N	-0.842543	-1.176768	0.239692
N	1.925541	-1.292585	0.356688
C	-0.746658	1.895397	1.198636
C	-1.867657	0.994547	0.624661
C	-1.341458	-0.061343	-0.343431
C	-0.192156	-2.215922	-0.510548
C	0.127587	2.502427	0.108836
C	0.096816	1.192879	2.257532
C	1.305932	-2.059904	-0.457460
C	-0.609083	-3.594290	0.001467
C	-3.869855	2.376081	0.553068
C	3.710568	-2.296755	-0.776914
C	3.287503	-1.392463	0.208280
C	-5.829367	3.665050	0.175041
C	5.055535	-2.518235	-1.043891
C	4.236342	-0.687852	0.945130
C	-6.950661	2.676112	0.441291
C	-6.205670	4.692971	-0.873919
C	5.959002	-1.803142	-0.289655
C	5.576333	-0.895300	0.694248
H	-2.357196	0.497412	1.469003
H	-1.286020	2.702443	1.701799
H	-0.515263	-2.108318	-1.547968
H	0.790509	3.257232	0.533370
H	-0.466735	2.988666	-0.664745
H	0.756614	1.750859	-0.371779
H	0.736571	1.917160	2.763427
H	0.751933	0.431808	1.831237
H	-0.526463	0.731707	3.028073
H	-2.817868	1.750408	-1.095311
H	-0.731060	-1.188378	1.240318
H	-0.303650	-3.737971	1.038957
H	-0.154588	-4.389724	-0.587983
H	-1.690729	-3.702305	-0.061162
H	-5.568237	4.173055	1.107186
H	5.392866	-3.213018	-1.800648
H	3.913438	0.011923	1.703565
H	-6.671953	1.955118	1.208096
H	-7.838921	3.203472	0.791032
H	-7.218840	2.135520	-0.467947
H	-5.391250	5.394579	-1.054092
H	-7.071643	5.264745	-0.540445
H	-6.464093	4.217976	-1.821451
H	6.335566	-0.363439	1.250914

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	1.728269
S1	C15	1.752504
F2	C25	1.336184
O3	C11	1.213941
O4	C20	1.433088
O4	C17	1.338869
O5	C17	1.209615
N6	H36	1.008118
N6	C10	1.437471
N6	C17	1.349735
N7	H37	1.006884
N7	C11	1.353928
N7	C12	1.437256
N8	C19	1.373660
N8	C15	1.278879
C9	C10	1.548424
C9	H28	1.093347
C9	C14	1.525202
C9	C13	1.523304
C10	H27	1.095310
C10	C11	1.526103
C12	C15	1.507126
C12	H29	1.091887
C12	C16	1.528361
C13	H32	1.091568
C13	H31	1.089988
C13	H30	1.090608
C14	H35	1.093110
C14	H34	1.090933
C14	H33	1.090779
C16	H40	1.088829
C16	H38	1.091017
C16	H39	1.089372
C18	C21	1.388980
C18	C19	1.402617
C19	C22	1.392738
C20	C23	1.518614
C20	C24	1.516095
C20	H41	1.093230
C21	H42	1.081294
C21	C25	1.377128
C22	H43	1.081284
C22	C26	1.378968
C23	H46	1.091271
C23	H45	1.090611
C23	H44	1.088807
C24	H48	1.089972
C24	H49	1.090972
C24	H47	1.089952
C25	C26	1.392364
C26	H50	1.081290

Total SCF energy

	Value	Units
Total Energy	-1588.54946382	Eh
Nuclear Repulsion	2502.83552860	Eh
Electronic Energy	-4091.38499242	Eh
One Electron Energy	-7149.15489034	Eh
Two Electron Energy	3057.76989792	Eh
Potential Energy	-3171.42323957	Eh
Kinetic Energy	1582.87377575	Eh
Virial Ratio	2.00358569
Dispersion correction	-0.025172118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.46152	43.63919	0.17767
y	24.41653	-25.22486	-0.80833
z	10.05912	-9.87981	0.17931
μ [Debye]			2.15246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54946382	Eh
Final Single Point Energy	-1588.57463593
Nuclear Repulsion	2502.8355286	Eh
Dispersion correction	-0.025172118	Eh

Report data

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