benthiavalicarb_CONF619_water

Title:	benthiavalicarb_CONF619_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399255
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_CONF619_water
S	1.117018	-0.504768	1.688373
F	5.403737	1.756101	-0.024012
O	-2.065976	-2.429791	-1.599151
O	-1.006929	2.297615	0.150946
O	-0.603800	0.701360	-1.397166
N	-2.581891	0.804710	-0.310131
N	-1.718330	-1.698309	0.513535
N	1.458603	-2.002516	-0.386520
C	-4.585477	-0.603179	-0.660961
C	-3.101774	-0.359444	-0.988475
C	-2.239231	-1.594165	-0.721251
C	-0.607145	-2.568412	0.851484
C	-5.444775	0.532694	-1.207376
C	-4.875203	-0.839724	0.817086
C	0.671260	-1.813195	0.607221
C	-0.723959	-3.069476	2.281136
C	-1.335190	1.238005	-0.581400
C	2.478167	-0.179342	0.678649
C	2.495347	-1.095479	-0.383399
C	0.291608	2.903100	-0.048432
C	3.450614	0.802120	0.827670
C	3.520253	-1.030276	-1.325432
C	0.715803	3.470787	1.287391
C	0.195982	3.957013	-1.131120
C	4.440962	0.827931	-0.127793
C	4.496547	-0.063253	-1.195882
H	-3.042030	-0.208250	-2.070366
H	-4.851623	-1.512687	-1.206991
H	-0.614075	-3.418478	0.170865
H	-6.502192	0.289222	-1.100389
H	-5.249384	0.708650	-2.266075
H	-5.274227	1.469440	-0.673462
H	-4.616962	0.021870	1.436297
H	-4.350163	-1.708448	1.212238
H	-5.941822	-1.019374	0.955532
H	-3.163819	1.321447	0.332916
H	-1.919377	-0.954576	1.168845
H	-0.804091	-2.251256	2.999657
H	0.146704	-3.668273	2.545006
H	-1.610979	-3.692445	2.386706
H	1.002277	2.131125	-0.348979
H	3.441690	1.511902	1.644919
H	3.548161	-1.730959	-2.149007
H	1.709747	3.907393	1.194855
H	0.036748	4.253924	1.628178
H	0.763161	2.697651	2.055062
H	-0.115975	3.529332	-2.084224
H	1.172219	4.418257	-1.280862
H	-0.508152	4.743640	-0.855820
H	5.302486	0.006617	-1.914040

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	1.725738
S1	C15	1.754871
F2	C25	1.341345
O3	C11	1.224335
O4	C17	1.329233
O4	C20	1.446569
O5	C17	1.219997
N6	C17	1.347440
N6	H36	1.009538
N6	C10	1.444190
N7	C12	1.451214
N7	C11	1.344202
N7	H37	1.011430
N8	C19	1.377521
N8	C15	1.281902
C9	C14	1.524637
C9	C10	1.538846
C9	C13	1.525506
C9	H28	1.093703
C10	H27	1.094037
C10	C11	1.529681
C12	H29	1.088991
C12	C16	1.519413
C12	C15	1.504771
C13	H31	1.090863
C13	H32	1.091624
C13	H30	1.090347
C14	H33	1.091996
C14	H35	1.090467
C14	H34	1.089263
C16	H40	1.089055
C16	H38	1.091869
C16	H39	1.089146
C18	C21	1.389650
C18	C19	1.402693
C19	C22	1.393596
C20	C23	1.512162
C20	C24	1.513965
C20	H41	1.091478
C21	H42	1.082481
C21	C25	1.376359
C22	H43	1.081671
C22	C26	1.380242
C23	H46	1.090551
C23	H45	1.091126
C23	H44	1.089547
C24	H48	1.090049
C24	H49	1.091044
C24	H47	1.090246
C25	C26	1.392161
C26	H50	1.081744

Solvation input


CPCM Dielectric	-0.06168102Eh
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	-1588.57013603	Eh
Nuclear Repulsion	2728.74126690	Eh
Electronic Energy	-4317.31140293	Eh
One Electron Energy	-7602.06795274	Eh
Two Electron Energy	3284.75654981	Eh
Potential Energy	-3171.36591712	Eh
Kinetic Energy	1582.79578109	Eh
Virial Ratio	2.00364820
Dispersion correction	-0.030024672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.96268	33.50430	-1.45839
y	8.39385	-6.55068	1.84317
z	3.63982	-0.52414	3.11568
μ [Debye]			9.92006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57013603	Eh
Final Single Point Energy	-1588.6001607
CPCM Dielectric	-0.06168102	Eh
Nuclear Repulsion	2728.7412669	Eh
Dispersion correction	-0.030024672	Eh

Report data

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