benthiavalicarb_CONF899_water

Title:	benthiavalicarb_CONF899_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399232
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_CONF899_water
S	0.884566	-0.156482	0.429279
F	5.731767	1.352138	-0.387226
O	-1.873103	-1.721494	-1.770519
O	-1.254906	2.599172	0.474818
O	-1.376753	1.623548	-1.560764
N	-2.742258	0.995964	0.133931
N	-1.609668	-1.612797	0.468744
N	1.893909	-2.505286	0.084432
C	-4.521756	-0.692978	0.137725
C	-3.262879	-0.160397	-0.561797
C	-2.183991	-1.239651	-0.690317
C	-0.533499	-2.572695	0.556664
C	-5.013682	-1.967186	-0.538929
C	-5.622276	0.361039	0.142116
C	0.789886	-1.897823	0.319662
C	-0.551351	-3.254477	1.919309
C	-1.752991	1.736086	-0.407669
C	2.578422	-0.264606	0.118824
C	2.935506	-1.613409	-0.035225
C	-0.189519	3.482964	0.059928
C	3.503776	0.766457	0.006604
C	4.265089	-1.941227	-0.295378
C	0.592599	3.818823	1.310902
C	-0.767734	4.710149	-0.613354
C	4.801563	0.393360	-0.259152
C	5.200638	-0.932457	-0.405441
H	-3.538245	0.124949	-1.579976
H	-4.266423	-0.929348	1.177365
H	-0.664932	-3.328829	-0.219492
H	-4.296230	-2.785908	-0.476733
H	-5.234267	-1.792859	-1.593926
H	-5.930848	-2.311640	-0.061627
H	-5.332890	1.268028	0.672169
H	-6.513853	-0.029601	0.633567
H	-5.899706	0.639469	-0.876575
H	-2.933766	1.086906	1.122215
H	-1.930400	-1.196434	1.332588
H	0.253216	-3.983625	1.985904
H	-1.495785	-3.777585	2.064122
H	-0.425355	-2.530979	2.725821
H	0.462654	2.951176	-0.636815
H	3.226961	1.807562	0.115773
H	4.558487	-2.975951	-0.410200
H	0.990925	2.922636	1.788301
H	1.436188	4.457470	1.050677
H	-0.020621	4.353761	2.037783
H	-1.329659	4.456482	-1.512171
H	0.039965	5.379914	-0.909140
H	-1.425479	5.256670	0.064236
H	6.238321	-1.162261	-0.607239

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	1.725463
S1	C15	1.747355
F2	C25	1.341990
O3	C11	1.222972
O4	C17	1.331086
O4	C20	1.445085
O5	C17	1.218133
N6	H36	1.010768
N6	C17	1.348985
N6	C10	1.446463
N7	H37	1.011164
N7	C11	1.346294
N7	C12	1.444740
N8	C19	1.376476
N8	C15	1.281878
C9	H28	1.096320
C9	C10	1.535495
C9	C13	1.524289
C9	C14	1.523849
C10	C11	1.531439
C10	H27	1.092674
C12	H29	1.091527
C12	C16	1.523794
C12	C15	1.504317
C13	H32	1.089798
C13	H31	1.091818
C13	H30	1.090372
C14	H34	1.090428
C14	H33	1.089646
C14	H35	1.091889
C16	H40	1.090773
C16	H38	1.087851
C16	H39	1.089297
C18	C19	1.403748
C18	C21	1.389951
C19	C22	1.393892
C20	C23	1.513091
C20	H41	1.092510
C20	C24	1.514472
C21	C25	1.376255
C21	H42	1.082795
C22	H43	1.081629
C22	C26	1.380211
C23	H44	1.090745
C23	H46	1.091125
C23	H45	1.089601
C24	H49	1.091074
C24	H47	1.089944
C24	H48	1.090162
C25	C26	1.392283
C26	H50	1.081813

Solvation input


CPCM Dielectric	-0.06443300Eh
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	-1588.57204679	Eh
Nuclear Repulsion	2669.64250752	Eh
Electronic Energy	-4258.21455432	Eh
One Electron Energy	-7483.33256593	Eh
Two Electron Energy	3225.11801161	Eh
Potential Energy	-3171.38134031	Eh
Kinetic Energy	1582.80929351	Eh
Virial Ratio	2.00364084
Dispersion correction	-0.027512902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.32510	35.85940	-1.46570
y	5.63391	-5.06874	0.56517
z	8.41761	-4.60744	3.81018
μ [Debye]			10.47552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57204679	Eh
Final Single Point Energy	-1588.5995597
CPCM Dielectric	-0.064433	Eh
Nuclear Repulsion	2669.64250752	Eh
Dispersion correction	-0.027512902	Eh

Report data

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