benthiavalicarb_CONF285_gas

Title:	benthiavalicarb_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399481
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_CONF285_gas
S	2.583586	-2.415483	-1.966973
F	6.977954	-1.692912	0.610763
O	-0.883180	0.461029	-1.648547
O	-4.049110	3.283465	-0.279199
O	-4.523153	1.536608	1.070901
N	-2.489686	1.764716	0.075689
N	-1.095068	-1.504752	-0.554814
N	1.533931	-1.707297	0.277993
C	-0.990255	0.627675	1.700223
C	-1.961100	0.500023	0.502205
C	-1.262993	-0.162577	-0.680981
C	-0.186241	-2.225878	-1.404796
C	-1.723899	1.151880	2.929103
C	0.219762	1.496467	1.376393
C	1.230635	-2.064288	-0.912541
C	-0.566636	-3.702488	-1.468849
C	-3.761559	2.139525	0.352032
C	3.652631	-2.038595	-0.662345
C	2.894818	-1.675555	0.461393
C	-5.336957	3.871033	-0.051894
C	5.041292	-2.053426	-0.639092
C	3.545277	-1.317943	1.640052
C	-5.610160	4.763646	-1.246212
C	-5.344680	4.638447	1.258504
C	5.642853	-1.693405	0.546159
C	4.923810	-1.328280	1.681621
H	-2.801277	-0.127064	0.816022
H	-0.623587	-0.379754	1.927563
H	-0.260226	-1.793982	-2.404700
H	-1.064928	1.134148	3.798186
H	-2.608132	0.559687	3.164766
H	-2.047763	2.183169	2.786287
H	-0.082640	2.509274	1.105101
H	0.820601	1.090475	0.563854
H	0.867417	1.576551	2.250400
H	-1.994360	2.241636	-0.662084
H	-1.289204	-1.916385	0.344004
H	0.104222	-4.249714	-2.129635
H	-1.581826	-3.813337	-1.847112
H	-0.507516	-4.167574	-0.483529
H	-6.088616	3.078650	-0.010249
H	5.635725	-2.328941	-1.499194
H	2.963291	-1.033695	2.505950
H	-6.594741	5.221154	-1.150192
H	-4.874767	5.566000	-1.320458
H	-5.593690	4.197965	-2.177602
H	-5.162482	3.980810	2.106900
H	-6.317148	5.108988	1.408352
H	-4.589335	5.425804	1.255267
H	5.454933	-1.053531	2.582554

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	1.750897
S1	C18	1.728281
F2	C25	1.336663
O3	C11	1.212158
O4	C20	1.433685
O4	C17	1.337810
O5	C17	1.208432
N6	C10	1.435537
N6	C17	1.354440
N6	H36	1.008518
N7	H37	1.007474
N7	C11	1.358510
N7	C12	1.438214
N8	C15	1.279376
N8	C19	1.373556
C9	H28	1.095921
C9	C14	1.524404
C9	C10	1.547282
C9	C13	1.524195
C10	H27	1.094357
C10	C11	1.525228
C12	C15	1.508630
C12	H29	1.091703
C12	C16	1.526165
C13	H32	1.090340
C13	H31	1.089999
C13	H30	1.090808
C14	H34	1.089062
C14	H33	1.091249
C14	H35	1.090761
C16	H38	1.089103
C16	H40	1.091172
C16	H39	1.089028
C18	C21	1.388935
C18	C19	1.403163
C19	C22	1.392918
C20	C24	1.518594
C20	H41	1.092976
C20	C23	1.515847
C21	C25	1.377066
C21	H42	1.081219
C22	H43	1.081334
C22	C26	1.379198
C23	H45	1.090911
C23	H44	1.089923
C23	H46	1.089841
C24	H49	1.091095
C24	H47	1.088788
C24	H48	1.090668
C25	C26	1.392700
C26	H50	1.081323

Total SCF energy

	Value	Units
Total Energy	-1588.54975049	Eh
Nuclear Repulsion	2525.90754090	Eh
Electronic Energy	-4114.45729139	Eh
One Electron Energy	-7195.42118688	Eh
Two Electron Energy	3080.96389549	Eh
Potential Energy	-3171.42131973	Eh
Kinetic Energy	1582.87156924	Eh
Virial Ratio	2.00358727
Dispersion correction	-0.025807590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.66174	42.84173	0.17999
y	23.92341	-24.69410	-0.77069
z	11.05959	-11.02433	0.03526
μ [Debye]			2.01364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54975049	Eh
Final Single Point Energy	-1588.57555808
Nuclear Repulsion	2525.9075409	Eh
Dispersion correction	-0.025807590	Eh

Report data

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