benthiavalicarb_CONF67_gas

Title:	benthiavalicarb_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399419
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_CONF67_gas
S	1.708878	-1.231136	-1.141163
F	6.591482	-2.165772	-2.478242
O	-2.320019	-1.857502	0.426229
O	-3.609386	2.756584	1.580120
O	-1.716609	2.562096	0.366052
N	-3.414867	1.066213	0.171647
N	-0.636661	-0.339114	0.314994
N	2.674945	-1.418975	1.247340
C	-3.725132	-0.510377	-1.695645
C	-2.737181	0.195796	-0.767033
C	-1.887592	-0.793394	0.041221
C	0.243596	-1.004944	1.246405
C	-2.972815	-1.356453	-2.718790
C	-4.624952	0.496436	-2.405611
C	1.587460	-1.211490	0.607493
C	0.355156	-0.262336	2.572458
C	-2.817356	2.167151	0.685852
C	3.396607	-1.562701	-0.975900
C	3.725876	-1.625433	0.387720
C	-3.147732	3.967687	2.203628
C	4.351628	-1.740983	-1.969896
C	5.043596	-1.878554	0.763304
C	-3.922239	4.091485	3.499857
C	-3.364164	5.155163	1.283726
C	5.640538	-1.988023	-1.553984
C	6.002366	-2.060814	-0.211219
H	-2.085955	0.825881	-1.379460
H	-4.344647	-1.181777	-1.091951
H	-0.188042	-1.993367	1.426400
H	-2.317274	-0.736519	-3.334910
H	-3.674269	-1.853013	-3.389484
H	-2.368217	-2.132491	-2.252402
H	-5.224556	1.088327	-1.715293
H	-5.312749	-0.019191	-3.076482
H	-4.037951	1.191812	-3.009799
H	-4.256564	0.727801	0.610150
H	-0.453437	0.637218	0.123748
H	-0.624861	-0.204144	3.044187
H	0.729839	0.751073	2.425846
H	1.036674	-0.777931	3.245290
H	-2.081345	3.869014	2.422280
H	4.110089	-1.692800	-3.022850
H	5.299705	-1.929353	1.812480
H	-3.601444	4.983285	4.037938
H	-4.993688	4.180280	3.315564
H	-3.755242	3.232279	4.148945
H	-3.046219	6.071491	1.782181
H	-4.418608	5.264323	1.025720
H	-2.786388	5.062502	0.365674
H	7.032110	-2.260023	0.051897

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	1.752976
S1	C18	1.727911
F2	C25	1.337962
O3	C11	1.211425
O4	C17	1.332088
O4	C20	1.438283
O5	C17	1.212393
N6	C10	1.448449
N6	H36	1.007602
N6	C17	1.354064
N7	C12	1.444198
N7	H37	1.011618
N7	C11	1.358731
N8	C19	1.373327
N8	C15	1.278702
C9	H28	1.094999
C9	C10	1.528741
C9	C13	1.525992
C9	C14	1.525582
C10	H27	1.093695
C10	C11	1.534136
C12	C16	1.523919
C12	C15	1.502278
C12	H29	1.093476
C13	H30	1.092546
C13	H32	1.088711
C13	H31	1.090156
C14	H33	1.089219
C14	H34	1.090415
C14	H35	1.092319
C16	H39	1.090358
C16	H40	1.087662
C16	H38	1.089196
C18	C21	1.389920
C18	C19	1.404213
C19	C22	1.393384
C20	C23	1.515057
C20	C24	1.517617
C20	H41	1.093035
C21	C25	1.376699
C21	H42	1.081376
C22	H43	1.081177
C22	C26	1.379186
C23	H46	1.089696
C23	H45	1.090803
C23	H44	1.089838
C24	H47	1.090506
C24	H49	1.088683
C24	H48	1.091025
C25	C26	1.392564
C26	H50	1.081336

Total SCF energy

	Value	Units
Total Energy	-1588.55182805	Eh
Nuclear Repulsion	2520.93396440	Eh
Electronic Energy	-4109.48579244	Eh
One Electron Energy	-7185.31099425	Eh
Two Electron Energy	3075.82520180	Eh
Potential Energy	-3171.41754975	Eh
Kinetic Energy	1582.86572171	Eh
Virial Ratio	2.00359229
Dispersion correction	-0.024370716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.67787	44.71206	-0.96581
y	24.37255	-23.28499	1.08756
z	9.57738	-9.27975	0.29763
μ [Debye]			3.77366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55182805	Eh
Final Single Point Energy	-1588.57619876
Nuclear Repulsion	2520.9339644	Eh
Dispersion correction	-0.024370716	Eh

Report data

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