benthiavalicarb_CONF344_water

Title:	benthiavalicarb_CONF344_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399274
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_CONF344_water
S	2.218238	-0.502926	0.272966
F	7.356846	-0.648618	0.169598
O	-1.220410	-0.109878	-1.571322
O	-4.865365	2.394204	-0.687104
O	-4.517237	1.440041	1.330111
N	-2.871515	1.573857	-0.234399
N	-0.592543	-1.146560	0.339684
N	2.455796	-2.954967	-0.493213
C	-0.785038	1.870444	1.089331
C	-1.848980	0.904274	0.523272
C	-1.201107	-0.164614	-0.349649
C	0.094911	-2.265050	-0.264595
C	-1.414916	2.825688	2.094861
C	-0.047052	2.638379	-0.000028
C	1.584113	-2.061252	-0.202516
C	-0.313774	-3.574754	0.394823
C	-4.117004	1.775105	0.228070
C	3.813589	-1.126596	0.051391
C	3.734535	-2.465194	-0.362411
C	-6.266171	2.609996	-0.409541
C	5.029747	-0.481908	0.241883
C	4.907807	-3.180429	-0.596510
C	-7.050161	1.330458	-0.625462
C	-6.711940	3.716142	-1.341125
C	6.159577	-1.228521	-0.001186
C	6.125352	-2.557069	-0.415141
H	-2.327367	0.407680	1.369574
H	-0.060050	1.253149	1.629679
H	-0.184612	-2.297343	-1.319726
H	-2.134053	3.495445	1.620171
H	-0.646284	3.448668	2.553961
H	-1.927000	2.289128	2.894751
H	0.475343	1.986863	-0.701770
H	0.703041	3.291033	0.448049
H	-0.725100	3.272912	-0.574106
H	-2.644859	1.884945	-1.167357
H	-0.667283	-1.143726	1.348598
H	-1.386924	-3.725099	0.287930
H	-0.064859	-3.575823	1.456459
H	0.193023	-4.413803	-0.076184
H	-6.375917	2.945048	0.624303
H	5.097990	0.548789	0.564038
H	4.861827	-4.212969	-0.915206
H	-6.957689	0.983309	-1.655831
H	-6.726968	0.529867	0.039043
H	-8.106764	1.513050	-0.428153
H	-6.144819	4.632794	-1.177476
H	-7.762797	3.940580	-1.160428
H	-6.608383	3.424875	-2.387562
H	7.050328	-3.090437	-0.589257

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	1.727196
S1	C15	1.748307
F2	C25	1.341234
O3	C11	1.223051
O4	C20	1.444252
O4	C17	1.334493
O5	C17	1.219405
N6	C17	1.343734
N6	C10	1.438049
N6	H36	1.009237
N7	H37	1.011683
N7	C12	1.445256
N7	C11	1.345269
N8	C19	1.375558
N8	C15	1.281820
C9	C13	1.523262
C9	C10	1.544629
C9	H28	1.094823
C9	C14	1.523499
C10	H27	1.091644
C10	C11	1.524550
C12	C15	1.504364
C12	C16	1.522229
C12	H29	1.092006
C13	H30	1.091358
C13	H32	1.090849
C13	H31	1.090721
C14	H33	1.090785
C14	H34	1.090582
C14	H35	1.091763
C16	H39	1.090427
C16	H40	1.087517
C16	H38	1.088890
C18	C21	1.389586
C18	C19	1.403327
C19	C22	1.393890
C20	H41	1.092308
C20	C24	1.513313
C20	C23	1.516074
C21	C25	1.375874
C21	H42	1.082025
C22	C26	1.379815
C22	H43	1.081582
C23	H45	1.089480
C23	H46	1.090266
C23	H44	1.091203
C24	H47	1.090256
C24	H48	1.089644
C24	H49	1.091142
C25	C26	1.391966
C26	H50	1.081840

Solvation input


CPCM Dielectric	-0.04781248Eh
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	-1588.57269635	Eh
Nuclear Repulsion	2505.64153126	Eh
Electronic Energy	-4094.21422761	Eh
One Electron Energy	-7154.82802541	Eh
Two Electron Energy	3060.61379780	Eh
Potential Energy	-3171.38413183	Eh
Kinetic Energy	1582.81143549	Eh
Virial Ratio	2.00363989
Dispersion correction	-0.024836968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.67978	47.66243	-0.01736
y	17.19570	-17.17971	0.01599
z	2.61677	-1.66284	0.95393
μ [Debye]			2.42544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57269635	Eh
Final Single Point Energy	-1588.59753331
CPCM Dielectric	-0.04781248	Eh
Nuclear Repulsion	2505.64153126	Eh
Dispersion correction	-0.024836968	Eh

Report data

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