benthiavalicarb_CONF704_water

Title:	benthiavalicarb_CONF704_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399246
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_CONF704_water
S	1.375447	0.055257	-0.064040
F	6.232994	0.135201	-1.748177
O	-1.282290	-1.900556	-1.308482
O	-2.612300	2.926723	0.823848
O	-1.249137	2.166194	-0.810110
N	-3.081062	1.000976	-0.153846
N	-1.317053	-0.904333	0.708756
N	2.003772	-2.343185	0.659641
C	-4.146416	-0.917524	-1.277296
C	-2.852894	-0.118340	-1.031462
C	-1.744095	-1.052701	-0.553127
C	-0.302320	-1.754652	1.289019
C	-5.222116	-0.029446	-1.890506
C	-4.660869	-1.631101	-0.031605
C	1.035610	-1.502589	0.654551
C	-0.230963	-1.504686	2.790745
C	-2.230527	2.046718	-0.100254
C	2.983470	-0.488653	-0.381927
C	3.130893	-1.805092	0.081025
C	-1.749984	4.051074	1.108894
C	4.018918	0.194785	-1.008379
C	4.355495	-2.451792	-0.075348
C	-0.618765	3.619898	2.022178
C	-2.629823	5.106158	1.742338
C	5.206918	-0.485950	-1.145406
C	5.398035	-1.787552	-0.690376
H	-2.521295	0.259239	-2.002407
H	-3.881703	-1.678081	-2.015529
H	-0.552373	-2.804673	1.116488
H	-6.066011	-0.636122	-2.220327
H	-4.846005	0.514682	-2.758314
H	-5.607912	0.700846	-1.177379
H	-3.953296	-2.370615	0.345307
H	-5.584786	-2.162022	-0.263024
H	-4.887733	-0.940266	0.783445
H	-3.859426	0.975515	0.489097
H	-1.775288	-0.236847	1.311306
H	-1.192198	-1.726074	3.254452
H	0.029966	-0.468398	3.008699
H	0.518372	-2.149645	3.244327
H	-1.346106	4.436234	0.170348
H	3.908941	1.207255	-1.373807
H	4.486094	-3.464232	0.282533
H	0.005698	2.848480	1.570980
H	0.022120	4.475267	2.237011
H	-1.002704	3.242686	2.971320
H	-2.035061	5.994751	1.952165
H	-3.056560	4.759644	2.684828
H	-3.443365	5.401745	1.079539
H	6.357871	-2.269029	-0.821775

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	1.727029
S1	C15	1.748927
F2	C25	1.342383
O3	C11	1.225840
O4	C20	1.445339
O4	C17	1.331962
O5	C17	1.217085
N6	C17	1.349021
N6	H36	1.009888
N6	C10	1.440534
N7	H37	1.009249
N7	C11	1.340420
N7	C12	1.445486
N8	C19	1.376496
N8	C15	1.282172
C9	H28	1.092478
C9	C13	1.523758
C9	C10	1.540237
C9	C14	1.524992
C10	H27	1.093279
C10	C11	1.526850
C12	C16	1.524059
C12	H29	1.093086
C12	C15	1.502046
C13	H30	1.090411
C13	H32	1.091199
C13	H31	1.091158
C14	H34	1.090438
C14	H33	1.090689
C14	H35	1.092258
C16	H40	1.087755
C16	H38	1.089959
C16	H39	1.090633
C18	C21	1.389850
C18	C19	1.403235
C19	C22	1.393673
C20	C24	1.512802
C20	H41	1.091941
C20	C23	1.516462
C21	C25	1.376053
C21	H42	1.082002
C22	H43	1.081744
C22	C26	1.380711
C23	H44	1.090238
C23	H46	1.091132
C23	H45	1.090203
C24	H47	1.089664
C24	H49	1.090195
C24	H48	1.091084
C25	C26	1.392029
C26	H50	1.081837

Solvation input


CPCM Dielectric	-0.05564537Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.57400974	Eh
Nuclear Repulsion	2618.08470629	Eh
Electronic Energy	-4206.65871603	Eh
One Electron Energy	-7380.59230713	Eh
Two Electron Energy	3173.93359110	Eh
Potential Energy	-3171.37469597	Eh
Kinetic Energy	1582.80068623	Eh
Virial Ratio	2.00364754
Dispersion correction	-0.026371625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.86416	41.28939	-2.57477
y	11.15442	-9.81058	1.34384
z	15.01399	-12.15788	2.85611
μ [Debye]			10.35380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57400974	Eh
Final Single Point Energy	-1588.60038137
CPCM Dielectric	-0.05564537	Eh
Nuclear Repulsion	2618.08470629	Eh
Dispersion correction	-0.026371625	Eh

Report data

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