benthiavalicarb_CONF618_water

Title:	benthiavalicarb_CONF618_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399256
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_CONF618_water
S	1.128980	-0.524922	1.721705
F	5.356696	1.807248	-0.041157
O	-2.078954	-2.451304	-1.582311
O	-0.969927	2.250167	0.190274
O	-0.599953	0.702552	-1.414571
N	-2.574549	0.804010	-0.321443
N	-1.716606	-1.694011	0.518998
N	1.440592	-1.983622	-0.385483
C	-4.582582	-0.593273	-0.682750
C	-3.094031	-0.362821	-0.994916
C	-2.241301	-1.602502	-0.715242
C	-0.611491	-2.567713	0.868063
C	-5.420651	0.574401	-1.194055
C	-4.883817	-0.875528	0.785206
C	0.668202	-1.814263	0.623656
C	-0.737778	-3.057974	2.300479
C	-1.318806	1.220784	-0.575913
C	2.469661	-0.173867	0.693181
C	2.472240	-1.071153	-0.385045
C	0.321914	2.863260	-0.027609
C	3.435892	0.814358	0.838837
C	3.476246	-0.979113	-1.347324
C	0.731658	3.480839	1.290988
C	0.224450	3.880930	-1.145494
C	4.403319	0.868731	-0.138460
C	4.444332	-0.003145	-1.222984
H	-3.022348	-0.213872	-2.075924
H	-4.860025	-1.480154	-1.259701
H	-0.618046	-3.421881	0.192528
H	-6.482314	0.341018	-1.109168
H	-5.210508	0.790521	-2.242662
H	-5.244352	1.486631	-0.620923
H	-5.955085	-1.033060	0.914602
H	-4.605830	-0.044165	1.436950
H	-4.381990	-1.771369	1.149181
H	-3.118321	1.261219	0.396890
H	-1.920782	-0.950896	1.172916
H	0.127149	-3.660937	2.573360
H	-1.629879	-3.673393	2.406819
H	-0.816047	-2.233903	3.012734
H	1.042033	2.088443	-0.297711
H	3.436774	1.510517	1.667631
H	3.492829	-1.664626	-2.183847
H	0.794111	2.733406	2.083362
H	1.715973	3.936410	1.186325
H	0.034648	4.259656	1.605267
H	-0.077428	3.421676	-2.087192
H	1.198303	4.344800	-1.303983
H	-0.487199	4.670987	-0.900322
H	5.231899	0.089719	-1.958729

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	1.725841
S1	C15	1.755115
F2	C25	1.341346
O3	C11	1.224185
O4	C17	1.329808
O4	C20	1.446447
O5	C17	1.220107
N6	C17	1.347348
N6	H36	1.010312
N6	C10	1.443926
N7	C12	1.451372
N7	C11	1.344257
N7	H37	1.010701
N8	C19	1.377279
N8	C15	1.282041
C9	C14	1.524895
C9	C10	1.538291
C9	C13	1.525534
C9	H28	1.093803
C10	H27	1.093573
C10	C11	1.530417
C12	H29	1.089033
C12	C16	1.519250
C12	C15	1.505004
C13	H32	1.091662
C13	H31	1.091075
C13	H30	1.090322
C14	H34	1.092342
C14	H33	1.090493
C14	H35	1.089422
C16	H39	1.088987
C16	H40	1.092028
C16	H38	1.089095
C18	C21	1.389751
C18	C19	1.402747
C19	C22	1.393729
C20	C23	1.512611
C20	C24	1.514866
C20	H41	1.091727
C21	H42	1.082376
C21	C25	1.376220
C22	H43	1.081653
C22	C26	1.380277
C23	H45	1.089668
C23	H44	1.091061
C23	H46	1.091398
C24	H48	1.090268
C24	H49	1.091212
C24	H47	1.090339
C25	C26	1.392136
C26	H50	1.081761

Solvation input


CPCM Dielectric	-0.06209197Eh
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	-1588.57007252	Eh
Nuclear Repulsion	2733.58484353	Eh
Electronic Energy	-4322.15491605	Eh
One Electron Energy	-7611.71145373	Eh
Two Electron Energy	3289.55653768	Eh
Potential Energy	-3171.35983630	Eh
Kinetic Energy	1582.78976378	Eh
Virial Ratio	2.00365198
Dispersion correction	-0.030249949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.77446	33.36078	-1.41368
y	8.26063	-6.46855	1.79208
z	3.56785	-0.39599	3.17186
μ [Debye]			9.93279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57007252	Eh
Final Single Point Energy	-1588.60032247
CPCM Dielectric	-0.06209197	Eh
Nuclear Repulsion	2733.58484353	Eh
Dispersion correction	-0.030249949	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License