benthiavalicarb_CONF561_gas

Title:	benthiavalicarb_CONF561_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399446
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_CONF561_gas
S	2.491503	-2.891779	-0.133610
F	6.736598	-0.024917	0.349129
O	-2.891048	-2.518630	-1.079878
O	-1.920788	2.844933	0.666298
O	-2.066820	2.288739	-1.518871
N	-2.723297	0.862670	0.133053
N	-1.238690	-1.366478	-0.064680
N	1.317814	-0.629984	0.239432
C	-4.756743	-0.419135	-0.468792
C	-3.260312	-0.174258	-0.712240
C	-2.455706	-1.477178	-0.630397
C	-0.299024	-2.456546	-0.056550
C	-5.565659	0.831278	-0.792932
C	-5.047129	-0.909254	0.946311
C	1.080890	-1.870661	0.029299
C	-0.555214	-3.433867	1.092823
C	-2.225464	2.031982	-0.352404
C	3.485318	-1.497023	0.102126
C	2.666615	-0.372893	0.284860
C	-1.258455	4.081467	0.364169
C	4.871273	-1.408888	0.119255
C	3.250940	0.875059	0.486491
C	0.227542	3.842760	0.162980
C	-1.544177	5.008935	1.528133
C	5.407004	-0.156793	0.324296
C	4.625941	0.981411	0.506677
H	-3.139258	0.172897	-1.742937
H	-5.049108	-1.209836	-1.162631
H	-0.388125	-3.006023	-0.999823
H	-5.339885	1.649224	-0.106358
H	-6.634209	0.627888	-0.715048
H	-5.369305	1.187344	-1.805156
H	-4.500934	-1.821663	1.186630
H	-6.108465	-1.131107	1.060284
H	-4.807785	-0.155910	1.701716
H	-2.886571	0.806011	1.125263
H	-0.893884	-0.457961	0.205682
H	-1.560352	-3.841266	1.005363
H	-0.459052	-2.930957	2.054732
H	0.147152	-4.267749	1.070440
H	-1.684644	4.500271	-0.550697
H	5.511414	-2.268845	-0.021467
H	2.623104	1.745234	0.621325
H	0.676144	3.414486	1.061590
H	0.415284	3.175109	-0.676975
H	0.731915	4.786615	-0.046401
H	-1.141582	4.613023	2.461467
H	-2.614694	5.167738	1.656644
H	-1.082472	5.980031	1.350247
H	5.107453	1.937303	0.660107

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	1.728752
S1	C15	1.749014
F2	C25	1.336349
O3	C11	1.214981
O4	C20	1.434916
O4	C17	1.338458
O5	C17	1.204881
N6	H36	1.007149
N6	C17	1.360440
N6	C10	1.441570
N7	C11	1.346632
N7	C12	1.439196
N7	H37	1.008657
N8	C19	1.373835
N8	C15	1.280456
C9	C10	1.535753
C9	H28	1.091832
C9	C14	1.525469
C9	C13	1.524121
C10	H27	1.094307
C10	C11	1.533522
C12	C15	1.501597
C12	H29	1.095275
C12	C16	1.530310
C13	H31	1.090519
C13	H32	1.090842
C13	H30	1.091510
C14	H35	1.093366
C14	H34	1.090249
C14	H33	1.090217
C16	H39	1.089695
C16	H40	1.090494
C16	H38	1.088083
C18	C19	1.402617
C18	C21	1.388860
C19	C22	1.392650
C20	C24	1.515469
C20	H41	1.092709
C20	C23	1.518435
C21	H42	1.081254
C21	C25	1.377241
C22	H43	1.081463
C22	C26	1.379256
C23	H46	1.090456
C23	H45	1.089279
C23	H44	1.091862
C24	H47	1.090844
C24	H48	1.089835
C24	H49	1.089882
C25	C26	1.392419
C26	H50	1.081260

Total SCF energy

	Value	Units
Total Energy	-1588.55121780	Eh
Nuclear Repulsion	2562.98820302	Eh
Electronic Energy	-4151.53942082	Eh
One Electron Energy	-7269.09360757	Eh
Two Electron Energy	3117.55418675	Eh
Potential Energy	-3171.42250387	Eh
Kinetic Energy	1582.87128607	Eh
Virial Ratio	2.00358837
Dispersion correction	-0.025414761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.82815	43.17440	0.34624
y	18.03369	-17.52794	0.50575
z	7.30739	-6.03984	1.26755
μ [Debye]			3.57875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5512178	Eh
Final Single Point Energy	-1588.57663256
Nuclear Repulsion	2562.98820302	Eh
Dispersion correction	-0.025414761	Eh

Report data

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