Kadethrin_CONF167_water

Title:	Kadethrin_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411459
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF167_water
S	-1.277301	-2.605841	1.522432
O	2.059311	1.971871	-1.478516
O	3.211962	1.946632	0.436586
O	0.567276	-1.287191	2.853497
O	-0.998203	2.143665	1.778720
C	4.557917	-0.645529	-0.564565
C	3.122229	-1.105038	-0.649074
C	3.565139	0.248337	-1.233838
C	5.205963	-0.318719	0.759820
C	5.509765	-1.344204	-1.508736
C	2.227968	-1.126772	0.508249
C	2.969586	1.468757	-0.646426
C	1.072231	-1.801317	0.552750
C	0.457949	-2.648773	-0.517622
C	0.260789	-1.769400	1.786693
C	-1.049224	-2.656561	-0.282161
C	1.221237	3.033317	-0.990856
C	0.183690	2.516653	-0.060722
C	-0.950029	1.701859	-0.390983
C	0.102485	2.741166	1.269565
C	-1.641304	1.514622	0.757979
C	-2.916205	0.831178	1.110391
C	-3.752110	0.457776	-0.085638
C	-4.190105	-0.851407	-0.258336
C	-4.144666	1.418411	-1.016964
C	-4.992316	-1.200052	-1.338066
C	-4.942474	1.073976	-2.097803
C	-5.368590	-0.238614	-2.263666
H	2.908887	-1.847036	-1.409593
H	3.581010	0.256633	-2.318052
H	5.681953	-1.218112	1.153404
H	5.987389	0.429948	0.621997
H	4.528501	0.051769	1.522695
H	6.387622	-0.723720	-1.696994
H	5.852359	-2.285777	-1.077020
H	5.045251	-1.565763	-2.470244
H	2.507723	-0.553079	1.385030
H	0.844226	-3.669380	-0.452857
H	0.675009	-2.279896	-1.519591
H	-1.530670	-3.546922	-0.679235
H	-1.525802	-1.778153	-0.716051
H	1.818647	3.817110	-0.524128
H	0.765004	3.450031	-1.887200
H	-1.216621	1.331342	-1.368248
H	0.718971	3.296839	1.958833
H	-2.706569	-0.064661	1.701891
H	-3.494450	1.492658	1.763989
H	-3.909488	-1.608597	0.464068
H	-3.825384	2.446715	-0.897028
H	-5.322338	-2.224586	-1.451832
H	-5.235732	1.833348	-2.811120
H	-5.991826	-0.506896	-3.106730

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	C15	1.770646
S1	C16	1.819656
O2	C12	1.331953
O2	C17	1.437654
O3	C12	1.208315
O4	C15	1.210178
O5	C21	1.360583
O5	C20	1.351947
C6	C7	1.509798
C6	C10	1.511827
C6	C8	1.494166
C6	C9	1.510220
C7	C11	1.462727
C7	H29	1.083727
C7	C8	1.539397
C8	C12	1.479581
C8	H30	1.084362
C9	H33	1.085447
C9	H32	1.090928
C9	H31	1.091047
C10	H34	1.091364
C10	H35	1.091013
C10	H36	1.090577
C11	H37	1.084496
C11	C13	1.338925
C13	C14	1.497071
C13	C15	1.477184
C14	C16	1.525475
C14	H38	1.093180
C14	H39	1.089554
C16	H41	1.089490
C16	H40	1.087291
C17	H42	1.090443
C17	H43	1.088683
C17	C18	1.486134
C18	C20	1.351541
C18	C19	1.434671
C19	H44	1.078611
C19	C21	1.353895
C20	H45	1.078850
C21	C22	1.488846
C22	C23	1.506204
C22	H47	1.095040
C22	H46	1.093776
C23	C25	1.394377
C23	C24	1.391267
C24	H48	1.083490
C24	C26	1.389573
C25	H49	1.083390
C25	C27	1.386848
C26	H50	1.082371
C26	C28	1.386608
C27	H51	1.082343
C27	C28	1.389956
C28	H52	1.082199

Solvation input


CPCM Dielectric	-0.04462318Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1590.09453790	Eh
Nuclear Repulsion	2829.27858948	Eh
Electronic Energy	-4419.37312738	Eh
One Electron Energy	-7799.46262202	Eh
Two Electron Energy	3380.08949464	Eh
Potential Energy	-3174.29838906	Eh
Kinetic Energy	1584.20385116	Eh
Virial Ratio	2.00371839
Dispersion correction	-0.030641471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.46646	-11.44535	0.02111
y	-5.15005	4.29191	-0.85814
z	-13.31072	9.64345	-3.66728
μ [Debye]			9.57343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0945379	Eh
Final Single Point Energy	-1590.12517937
CPCM Dielectric	-0.04462318	Eh
Nuclear Repulsion	2829.27858948	Eh
Dispersion correction	-0.030641471	Eh

Report data

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