benthiavalicarb_CONF325_water

Title:	benthiavalicarb_CONF325_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399277
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_CONF325_water
S	2.320478	-0.502993	0.149691
F	7.446893	-0.764681	-0.267404
O	-1.368420	-0.359770	-1.497801
O	-5.040596	2.105558	-0.570915
O	-4.444033	1.456184	1.508113
N	-2.977477	1.412418	-0.231351
N	-0.500653	-1.101242	0.455882
N	2.480895	-3.027811	-0.357286
C	-0.788564	1.980868	0.813282
C	-1.847413	0.901163	0.498211
C	-1.228348	-0.248895	-0.287882
C	0.148217	-2.282982	-0.063916
C	-1.383377	3.069507	1.697856
C	-0.164409	2.579945	-0.440828
C	1.639544	-2.092243	-0.111965
C	-0.230173	-3.514344	0.747264
C	-4.174618	1.644926	0.333547
C	3.892661	-1.176345	-0.103024
C	3.770511	-2.549987	-0.362199
C	-6.386607	2.418310	-0.150882
C	5.128996	-0.540759	-0.064189
C	4.915832	-3.309835	-0.593530
C	-7.249352	2.308148	-1.389004
C	-6.436063	3.801389	0.465712
C	6.231059	-1.331946	-0.297122
C	6.151306	-2.696497	-0.561380
H	-2.211023	0.507229	1.448998
H	0.000239	1.483631	1.387312
H	-0.191456	-2.420414	-1.092565
H	-1.818180	2.658155	2.609671
H	-2.157900	3.636291	1.177948
H	-0.607718	3.777233	1.993088
H	0.357895	1.840798	-1.049715
H	0.567245	3.340224	-0.164936
H	-0.911926	3.065923	-1.071200
H	-2.860254	1.604727	-1.215044
H	-0.494250	-0.975948	1.459805
H	0.075560	-3.409237	1.788590
H	0.245038	-4.403349	0.339017
H	-1.308491	-3.662450	0.713689
H	-6.712527	1.673968	0.578485
H	5.233081	0.517353	0.137255
H	4.833857	-4.369270	-0.795404
H	-7.197224	1.310406	-1.825810
H	-8.288938	2.499309	-1.123713
H	-6.958525	3.036164	-2.148123
H	-5.799285	3.882390	1.346487
H	-7.456606	4.025241	0.777517
H	-6.131526	4.563826	-0.252901
H	7.054466	-3.265232	-0.737712

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	1.728880
S1	C15	1.748671
F2	C25	1.341985
O3	C11	1.223036
O4	C20	1.444295
O4	C17	1.334223
O5	C17	1.219760
N6	C10	1.438988
N6	H36	1.009146
N6	C17	1.343993
N7	H37	1.011732
N7	C12	1.444898
N7	C11	1.345073
N8	C15	1.281929
N8	C19	1.375300
C9	C10	1.544731
C9	C13	1.523617
C9	H28	1.094973
C9	C14	1.523566
C10	H27	1.091509
C10	C11	1.524407
C12	C15	1.504243
C12	C16	1.522315
C12	H29	1.091963
C13	H32	1.090727
C13	H31	1.091528
C13	H30	1.090720
C14	H34	1.090623
C14	H33	1.090818
C14	H35	1.091936
C16	H38	1.090358
C16	H39	1.087576
C16	H40	1.088959
C18	C21	1.390684
C18	C19	1.403205
C19	C22	1.393787
C20	C24	1.515104
C20	C23	1.513080
C20	H41	1.091900
C21	C25	1.376509
C21	H42	1.082134
C22	C26	1.379715
C22	H43	1.081608
C23	H45	1.089799
C23	H46	1.091260
C23	H44	1.090415
C24	H48	1.090339
C24	H47	1.089868
C24	H49	1.091081
C25	C26	1.392190
C26	H50	1.081781

Solvation input


CPCM Dielectric	-0.04781525Eh
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	-1588.57291310	Eh
Nuclear Repulsion	2496.52904724	Eh
Electronic Energy	-4085.10196034	Eh
One Electron Energy	-7136.56534224	Eh
Two Electron Energy	3051.46338190	Eh
Potential Energy	-3171.36829778	Eh
Kinetic Energy	1582.79538468	Eh
Virial Ratio	2.00365021
Dispersion correction	-0.024826599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.74363	47.81302	0.06938
y	20.88253	-20.61961	0.26292
z	4.54715	-3.61592	0.93122
μ [Debye]			2.46583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5729131	Eh
Final Single Point Energy	-1588.5977397
CPCM Dielectric	-0.04781525	Eh
Nuclear Repulsion	2496.52904724	Eh
Dispersion correction	-0.024826599	Eh

Report data

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