benthiavalicarb_CONF699_water

Title:	benthiavalicarb_CONF699_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399248
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_CONF699_water
S	1.344339	-0.081890	0.255255
F	6.232536	0.448685	-1.247173
O	-1.500754	-1.950728	-1.581874
O	-2.162726	2.889454	0.636522
O	-1.187452	1.891747	-1.140943
N	-2.957494	0.952201	-0.090718
N	-1.385430	-1.218721	0.542410
N	1.916650	-2.597458	0.139120
C	-4.375871	-0.881459	-0.946970
C	-3.001339	-0.185238	-0.974656
C	-1.886945	-1.191299	-0.701098
C	-0.381131	-2.177056	0.946737
C	-5.472170	0.080660	-1.389499
C	-4.719469	-1.524679	0.392427
C	0.967747	-1.781800	0.418361
C	-0.346926	-2.277173	2.467139
C	-2.031362	1.917728	-0.263922
C	2.946771	-0.522584	-0.213667
C	3.059824	-1.921656	-0.225170
C	-1.279320	4.032149	0.554354
C	4.006248	0.308597	-0.557277
C	4.271031	-2.506062	-0.591926
C	0.067070	3.716978	1.175444
C	-1.988777	5.160805	1.270406
C	5.181719	-0.314349	-0.909267
C	5.336367	-1.697467	-0.933908
H	-2.843840	0.156473	-2.000972
H	-4.309443	-1.676442	-1.694419
H	-0.620407	-3.159091	0.532985
H	-6.413539	-0.455156	-1.514640
H	-5.231000	0.553948	-2.342538
H	-5.645171	0.870497	-0.656454
H	-4.778470	-0.795731	1.203664
H	-4.002670	-2.292680	0.682788
H	-5.695152	-2.007189	0.327347
H	-3.660383	1.060588	0.625806
H	-1.774106	-0.607161	1.245731
H	-0.094573	-1.319699	2.924465
H	0.394159	-3.010403	2.778178
H	-1.318595	-2.596312	2.843262
H	-1.149933	4.301050	-0.496624
H	3.925201	1.387598	-0.549073
H	4.373679	-3.582792	-0.606727
H	-0.038314	3.434585	2.224030
H	0.587558	2.915980	0.652116
H	0.701892	4.602135	1.128968
H	-2.962789	5.368261	0.826480
H	-1.391064	6.068717	1.195080
H	-2.128496	4.939198	2.329687
H	6.286691	-2.127891	-1.220231

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	1.726814
S1	C15	1.748748
F2	C25	1.341871
O3	C11	1.225415
O4	C20	1.446689
O4	C17	1.331280
O5	C17	1.217384
N6	C10	1.441193
N6	H36	1.009558
N6	C17	1.349060
N7	H37	1.009819
N7	C11	1.341112
N7	C12	1.445857
N8	C15	1.282065
N8	C19	1.377048
C9	C10	1.541048
C9	C14	1.525049
C9	H28	1.093202
C9	C13	1.524263
C10	H27	1.093113
C10	C11	1.526062
C12	C15	1.501626
C12	C16	1.524079
C12	H29	1.092171
C13	H31	1.091076
C13	H32	1.091388
C13	H30	1.090383
C14	H33	1.092223
C14	H34	1.089925
C14	H35	1.090417
C16	H38	1.090681
C16	H39	1.087924
C16	H40	1.089706
C18	C21	1.389756
C18	C19	1.403679
C19	C22	1.393938
C20	H41	1.092522
C20	C23	1.515867
C20	C24	1.513250
C21	C25	1.376114
C21	H42	1.082072
C22	H43	1.081713
C22	C26	1.380478
C23	H45	1.089210
C23	H44	1.091047
C23	H46	1.090258
C24	H49	1.091195
C24	H48	1.089605
C24	H47	1.090325
C25	C26	1.391955
C26	H50	1.081832

Solvation input


CPCM Dielectric	-0.05812056Eh
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	-1588.57255621	Eh
Nuclear Repulsion	2623.08321860	Eh
Electronic Energy	-4211.65577481	Eh
One Electron Energy	-7390.61961145	Eh
Two Electron Energy	3178.96383664	Eh
Potential Energy	-3171.37447328	Eh
Kinetic Energy	1582.80191708	Eh
Virial Ratio	2.00364584
Dispersion correction	-0.026468035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.26176	39.88851	-2.37324
y	10.78387	-9.45086	1.33301
z	12.94814	-9.78291	3.16523
μ [Debye]			10.61117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57255621	Eh
Final Single Point Energy	-1588.59902424
CPCM Dielectric	-0.05812056	Eh
Nuclear Repulsion	2623.0832186	Eh
Dispersion correction	-0.026468035	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License