benthiavalicarb_CONF223_gas

Title:	benthiavalicarb_CONF223_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399491
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_CONF223_gas
S	2.285162	-3.173284	-1.084853
F	7.262802	-1.956994	-1.573065
O	-2.059213	-0.745706	-0.899159
O	-5.201581	2.312005	0.201086
O	-3.694904	2.877731	1.789160
N	-3.193101	1.403509	0.137157
N	-0.497491	-0.885543	0.724396
N	2.253851	-1.064461	0.395070
C	-0.861477	2.227016	0.125709
C	-1.854527	1.129923	0.583725
C	-1.488427	-0.254955	0.054401
C	0.046334	-2.150199	0.302601
C	-0.648497	2.224472	-1.382211
C	0.465951	2.185818	0.874872
C	1.500249	-1.995877	-0.054929
C	-0.124884	-3.218868	1.383360
C	-4.004412	2.256497	0.798279
C	3.770209	-2.313470	-0.878041
C	3.546235	-1.202832	-0.050380
C	-6.194676	3.180465	0.761700
C	5.022486	-2.594795	-1.410197
C	4.605338	-0.350165	0.252584
C	-7.532339	2.650488	0.283929
C	-5.958789	4.616621	0.328516
C	6.040552	-1.726638	-1.083942
C	5.855391	-0.614470	-0.266542
H	-1.846821	1.110608	1.679202
H	-1.352901	3.163208	0.403797
H	-0.510203	-2.451777	-0.586352
H	-0.083994	3.106615	-1.686024
H	-1.593412	2.238289	-1.925024
H	-0.084687	1.350018	-1.712347
H	1.043267	3.084837	0.656173
H	1.087562	1.334498	0.593545
H	0.315628	2.162933	1.957068
H	-3.541875	0.870920	-0.644840
H	-0.016196	-0.399859	1.463876
H	-1.181623	-3.346810	1.612547
H	0.397769	-2.935871	2.297617
H	0.271892	-4.179546	1.055890
H	-6.146573	3.121178	1.852362
H	5.204705	-3.447092	-2.050261
H	4.437162	0.507942	0.888693
H	-7.687804	1.618560	0.598954
H	-8.340803	3.252445	0.699289
H	-7.609533	2.691231	-0.803563
H	-6.741458	5.259324	0.733562
H	-5.982803	4.706379	-0.758720
H	-5.003521	4.992273	0.691007
H	6.695623	0.030292	-0.048765

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	C15	1.750177
S1	C18	1.728414
F2	C25	1.336488
O3	C11	1.214870
O4	C17	1.339005
O4	C20	1.433439
O5	C17	1.209782
N6	C17	1.350147
N6	C10	1.437377
N6	H36	1.008372
N7	H37	1.007157
N7	C12	1.439796
N7	C11	1.352216
N8	C15	1.279825
N8	C19	1.373983
C9	C10	1.549045
C9	C13	1.522889
C9	H28	1.093291
C9	C14	1.524798
C10	H27	1.095674
C10	C11	1.527122
C12	C15	1.505162
C12	C16	1.529513
C12	H29	1.091293
C13	H31	1.089817
C13	H30	1.090478
C13	H32	1.091577
C14	H34	1.091005
C14	H33	1.090577
C14	H35	1.092826
C16	H40	1.089757
C16	H39	1.090467
C16	H38	1.088849
C18	C21	1.389436
C18	C19	1.403105
C19	C22	1.393028
C20	H41	1.093331
C20	C24	1.518498
C20	C23	1.516075
C21	H42	1.081340
C21	C25	1.377170
C22	C26	1.379123
C22	H43	1.081326
C23	H46	1.090989
C23	H45	1.090179
C23	H44	1.090085
C24	H49	1.088601
C24	H48	1.091199
C24	H47	1.090734
C25	C26	1.392604
C26	H50	1.081265

Total SCF energy

	Value	Units
Total Energy	-1588.55040966	Eh
Nuclear Repulsion	2487.43798669	Eh
Electronic Energy	-4075.98839635	Eh
One Electron Energy	-7118.23765717	Eh
Two Electron Energy	3042.24926082	Eh
Potential Energy	-3171.40763359	Eh
Kinetic Energy	1582.85722392	Eh
Virial Ratio	2.00359678
Dispersion correction	-0.024764739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.06829	43.51087	0.44258
y	28.01764	-28.54826	-0.53062
z	8.90454	-8.66071	0.24383
μ [Debye]			1.86243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55040966	Eh
Final Single Point Energy	-1588.5751744
Nuclear Repulsion	2487.43798669	Eh
Dispersion correction	-0.024764739	Eh

Report data

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