benthiavalicarb_CONF483_water

Title:	benthiavalicarb_CONF483_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399263
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_CONF483_water
S	2.395331	-1.847089	-2.135974
F	6.760314	-1.007218	0.459659
O	-0.479703	0.357884	-1.095490
O	-3.183502	3.600674	0.128097
O	-4.572174	1.833453	0.375093
N	-2.306817	1.605368	0.401309
N	-1.275246	-1.695371	-0.665555
N	1.417290	-2.093669	0.234190
C	-1.854488	-0.260306	1.977486
C	-2.239967	0.176190	0.546425
C	-1.252605	-0.368772	-0.482835
C	-0.307825	-2.354135	-1.513924
C	-2.925002	0.159674	2.975916
C	-0.485912	0.263912	2.394905
C	1.089001	-2.110746	-1.004245
C	-0.603251	-3.846143	-1.580270
C	-3.449508	2.303669	0.306685
C	3.477445	-1.677209	-0.798898
C	2.758178	-1.838190	0.395271
C	-4.272259	4.516972	-0.105275
C	4.839290	-1.400313	-0.810147
C	3.419930	-1.714801	1.615674
C	-4.749639	4.415714	-1.540660
C	-3.730059	5.892613	0.218100
C	5.448140	-1.283920	0.419013
C	4.771188	-1.434708	1.625672
H	-3.224498	-0.240470	0.321928
H	-1.817239	-1.353760	1.976051
H	-0.382643	-1.943285	-2.524312
H	-2.691748	-0.238321	3.964396
H	-3.910615	-0.214401	2.695325
H	-2.988097	1.245124	3.070416
H	-0.460825	1.355048	2.413624
H	0.313346	-0.079612	1.737134
H	-0.243285	-0.080757	3.400730
H	-1.434576	2.105698	0.318132
H	-1.891830	-2.269179	-0.109135
H	0.120310	-4.347189	-2.221024
H	-1.594596	-4.016387	-1.999378
H	-0.557485	-4.301981	-0.591322
H	-5.091096	4.280935	0.578232
H	5.399256	-1.272611	-1.727017
H	2.876008	-1.832809	2.543179
H	-5.133055	3.424275	-1.780243
H	-5.558013	5.128006	-1.707061
H	-3.944979	4.653912	-2.238266
H	-3.384971	5.956558	1.250402
H	-4.516274	6.634924	0.084256
H	-2.903001	6.160359	-0.441468
H	5.306788	-1.327573	2.559511

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	1.728468
S1	C15	1.748377
F2	C25	1.341647
O3	C11	1.225052
O4	C17	1.335992
O4	C20	1.442032
O5	C17	1.219082
N6	H36	1.008986
N6	C10	1.438081
N6	C17	1.342505
N7	C12	1.445546
N7	C11	1.339315
N7	H37	1.009472
N8	C19	1.374481
N8	C15	1.281322
C9	H28	1.094089
C9	C13	1.522907
C9	C10	1.545011
C9	C14	1.523825
C10	H27	1.092385
C10	C11	1.526841
C12	H29	1.093288
C12	C16	1.522421
C12	C15	1.506696
C13	H30	1.090825
C13	H32	1.091381
C13	H31	1.090915
C14	H35	1.090573
C14	H33	1.091585
C14	H34	1.090635
C16	H38	1.088647
C16	H40	1.089909
C16	H39	1.089679
C18	C19	1.403317
C18	C21	1.389755
C19	C22	1.393745
C20	C23	1.516072
C20	C24	1.513585
C20	H41	1.092424
C21	H42	1.081906
C21	C25	1.376619
C22	C26	1.380018
C22	H43	1.081685
C23	H45	1.090192
C23	H44	1.089660
C23	H46	1.091270
C24	H48	1.089529
C24	H47	1.090331
C24	H49	1.091212
C25	C26	1.391771
C26	H50	1.081851

Solvation input


CPCM Dielectric	-0.04912815Eh
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	-1588.57194486	Eh
Nuclear Repulsion	2540.17982470	Eh
Electronic Energy	-4128.75176955	Eh
One Electron Energy	-7225.22495112	Eh
Two Electron Energy	3096.47318157	Eh
Potential Energy	-3171.37408950	Eh
Kinetic Energy	1582.80214464	Eh
Virial Ratio	2.00364531
Dispersion correction	-0.025579490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.09332	41.88409	-0.20923
y	17.71777	-19.12866	-1.41089
z	10.61363	-10.43288	0.18074
μ [Debye]			3.65441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57194486	Eh
Final Single Point Energy	-1588.59752435
CPCM Dielectric	-0.04912815	Eh
Nuclear Repulsion	2540.1798247	Eh
Dispersion correction	-0.025579490	Eh

Report data

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