benthiavalicarb_CONF32_gas

Title:	benthiavalicarb_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399472
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_CONF32_gas
S	0.924567	-1.072605	-1.405986
F	5.316319	1.607006	-1.134849
O	-2.120829	-1.993469	-1.889740
O	-0.764022	2.355054	-0.225395
O	-1.522908	0.910687	1.327071
N	-2.399370	0.982822	-0.777053
N	-1.707252	-1.821236	0.326223
N	1.600772	-1.778188	0.985595
C	-4.261227	-0.236390	0.407549
C	-3.226574	-0.213740	-0.724634
C	-2.314831	-1.444231	-0.824387
C	-0.578768	-2.731947	0.322862
C	-5.114104	-1.496160	0.287923
C	-5.133836	1.012224	0.357460
C	0.683918	-1.936687	0.107640
C	-0.531285	-3.531050	1.614221
C	-1.552642	1.374225	0.206553
C	2.397922	-0.439465	-0.762578
C	2.589160	-0.938247	0.535533
C	0.237212	2.866756	0.673787
C	3.313377	0.423078	-1.355761
C	3.718151	-0.559716	1.258472
C	-0.372230	3.880068	1.624390
C	1.317994	3.468267	-0.200699
C	4.413843	0.773309	-0.604916
C	4.631558	0.301490	0.686876
H	-3.787546	-0.209850	-1.662137
H	-3.757908	-0.253855	1.375896
H	-0.714680	-3.411559	-0.520237
H	-5.636182	-1.534509	-0.670683
H	-5.869651	-1.519338	1.073405
H	-4.522092	-2.406841	0.381536
H	-4.553251	1.924916	0.482023
H	-5.879628	0.986626	1.152506
H	-5.670167	1.082279	-0.592003
H	-2.216846	1.355889	-1.693516
H	-1.750876	-1.175588	1.104140
H	-1.453447	-4.100043	1.721880
H	-0.414882	-2.884025	2.482599
H	0.306492	-4.225300	1.609329
H	0.655032	2.033400	1.244269
H	3.182933	0.807693	-2.358212
H	3.864721	-0.943171	2.258706
H	-0.814986	4.713192	1.076320
H	-1.135692	3.429943	2.256488
H	0.401477	4.284699	2.277559
H	0.937650	4.304658	-0.788873
H	1.736413	2.726442	-0.879609
H	2.131385	3.839012	0.422587
H	5.515918	0.613509	1.225210

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	1.727893
S1	C15	1.759436
F2	C25	1.338037
O3	C11	1.214198
O4	C17	1.330611
O4	C20	1.439735
O5	C17	1.212977
N6	C10	1.455601
N6	H36	1.006180
N6	C17	1.355590
N7	C12	1.450132
N7	C11	1.354691
N7	H37	1.011889
N8	C19	1.372941
N8	C15	1.279276
C9	C10	1.533903
C9	H28	1.091481
C9	C13	1.526018
C9	C14	1.524137
C10	H27	1.092528
C10	C11	1.534710
C12	C15	1.507692
C12	C16	1.519351
C12	H29	1.091403
C13	H32	1.090221
C13	H30	1.092228
C13	H31	1.090124
C14	H33	1.088853
C14	H34	1.090394
C14	H35	1.092721
C16	H40	1.088061
C16	H39	1.089161
C16	H38	1.088911
C18	C19	1.403726
C18	C21	1.390649
C19	C22	1.393035
C20	C24	1.514804
C20	C23	1.517190
C20	H41	1.092934
C21	H42	1.081597
C21	C25	1.377482
C22	H43	1.081198
C22	C26	1.379388
C23	H46	1.090403
C23	H44	1.091105
C23	H45	1.088593
C24	H49	1.089744
C24	H47	1.090945
C24	H48	1.089173
C25	C26	1.392386
C26	H50	1.081320

Total SCF energy

	Value	Units
Total Energy	-1588.54673885	Eh
Nuclear Repulsion	2728.43128428	Eh
Electronic Energy	-4316.97802313	Eh
One Electron Energy	-7600.41367334	Eh
Two Electron Energy	3283.43565021	Eh
Potential Energy	-3171.41895174	Eh
Kinetic Energy	1582.87221289	Eh
Virial Ratio	2.00358496
Dispersion correction	-0.029640781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.54093	32.21905	-0.32188
y	7.61499	-6.91268	0.70231
z	14.12786	-13.67372	0.45414
μ [Debye]			2.27785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54673885	Eh
Final Single Point Energy	-1588.57637963
Nuclear Repulsion	2728.43128428	Eh
Dispersion correction	-0.029640781	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License