benthiavalicarb_CONF471_water

Title:	benthiavalicarb_CONF471_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399265
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_CONF471_water
S	2.441560	-2.770839	-0.523261
F	6.703224	0.103199	-0.397410
O	-2.890361	-2.426514	-1.179679
O	-1.921282	2.783279	0.897029
O	-2.075666	2.265006	-1.296923
N	-2.811688	0.851390	0.327386
N	-1.284464	-1.331568	-0.033185
N	1.312090	-0.549113	0.128299
C	-4.816597	-0.490730	-0.188962
C	-3.356538	-0.162154	-0.538715
C	-2.490741	-1.421504	-0.598279
C	-0.309915	-2.393063	-0.082972
C	-5.694942	0.738866	-0.377808
C	-4.971332	-1.069975	1.213328
C	1.058494	-1.779911	-0.127984
C	-0.439929	-3.356442	1.096801
C	-2.253443	1.994040	-0.123598
C	3.451813	-1.382295	-0.325443
C	2.658172	-0.280733	0.026321
C	-1.191023	4.000839	0.631958
C	4.828880	-1.285722	-0.477762
C	3.260144	0.958572	0.235031
C	0.282108	3.692700	0.446730
C	-1.446717	4.905153	1.817709
C	5.377648	-0.042019	-0.261805
C	4.627262	1.076131	0.090039
H	-3.343581	0.233757	-1.558090
H	-5.140771	-1.247066	-0.906886
H	-0.463718	-2.954520	-1.007841
H	-5.436662	1.533982	0.323880
H	-6.743359	0.486956	-0.214317
H	-5.605295	1.142845	-1.387703
H	-4.340418	-1.945963	1.373639
H	-6.003460	-1.380376	1.379290
H	-4.733003	-0.339318	1.989773
H	-2.940860	0.749779	1.324217
H	-1.021904	-0.475255	0.430511
H	-1.444192	-3.777571	1.118944
H	-0.253880	-2.845232	2.040993
H	0.263963	-4.183973	1.008559
H	-1.591767	4.467691	-0.270338
H	5.445330	-2.131618	-0.751969
H	2.660225	1.817103	0.506941
H	0.826706	4.616017	0.248357
H	0.703297	3.242092	1.347095
H	0.459710	3.020758	-0.393015
H	-0.937131	5.856241	1.667403
H	-1.070053	4.466239	2.742959
H	-2.509937	5.113934	1.939907
H	5.120202	2.026437	0.245855

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	1.728525
S1	C15	1.746727
F2	C25	1.340384
O3	C11	1.227912
O4	C20	1.444297
O4	C17	1.332257
O5	C17	1.217259
N6	H36	1.010288
N6	C17	1.349323
N6	C10	1.440231
N7	C11	1.335112
N7	C12	1.441872
N7	H37	1.008575
N8	C19	1.376359
N8	C15	1.282519
C9	C10	1.536900
C9	H28	1.092038
C9	C14	1.525085
C9	C13	1.522846
C10	H27	1.093636
C10	C11	1.529416
C12	C16	1.528681
C12	C15	1.500175
C12	H29	1.092828
C13	H31	1.090581
C13	H32	1.091386
C13	H30	1.091460
C14	H35	1.092487
C14	H34	1.090495
C14	H33	1.091379
C16	H39	1.089701
C16	H40	1.089981
C16	H38	1.089213
C18	C19	1.402513
C18	C21	1.388827
C19	C22	1.393487
C20	C24	1.513000
C20	H41	1.092101
C20	C23	1.516369
C21	H42	1.082007
C21	C25	1.376438
C22	C26	1.379802
C22	H43	1.082087
C23	H45	1.091378
C23	H44	1.090162
C23	H46	1.090055
C24	H48	1.091150
C24	H49	1.090394
C24	H47	1.089421
C25	C26	1.391809
C26	H50	1.081827

Solvation input


CPCM Dielectric	-0.04643610Eh
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	-1588.57268837	Eh
Nuclear Repulsion	2569.47856658	Eh
Electronic Energy	-4158.05125495	Eh
One Electron Energy	-7282.37666123	Eh
Two Electron Energy	3124.32540628	Eh
Potential Energy	-3171.38195470	Eh
Kinetic Energy	1582.80926633	Eh
Virial Ratio	2.00364126
Dispersion correction	-0.025656247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.19452	42.75741	0.56289
y	16.27326	-15.63366	0.63961
z	12.79518	-10.36173	2.43344
μ [Debye]			6.55350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57268837	Eh
Final Single Point Energy	-1588.59834462
CPCM Dielectric	-0.0464361	Eh
Nuclear Repulsion	2569.47856658	Eh
Dispersion correction	-0.025656247	Eh

Report data

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