Kadethrin_CONF188_water

Title:	Kadethrin_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460916
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF188_water
S	-0.702565	-3.166776	0.480493
O	2.220669	0.884117	-1.853368
O	2.828514	2.360838	-0.287665
O	-0.069051	-1.149697	2.039478
O	-1.466266	1.612144	0.468169
C	4.866262	0.187938	0.620864
C	3.862742	-0.855132	0.204079
C	4.130664	0.370827	-0.667032
C	4.607776	1.054634	1.829340
C	6.319814	-0.200018	0.483880
C	2.549416	-0.987586	0.853186
C	3.014336	1.326566	-0.882432
C	1.580973	-1.794518	0.407782
C	1.597989	-2.655010	-0.813853
C	0.293274	-1.861192	1.129329
C	0.620940	-3.807376	-0.592716
C	1.054448	1.661382	-2.186842
C	-0.060061	1.407722	-1.236000
C	-0.981966	0.309282	-1.254535
C	-0.406234	2.159836	-0.165009
C	-1.813020	0.482379	-0.201155
C	-2.979063	-0.282057	0.312562
C	-4.255708	0.520151	0.250125
C	-5.076103	0.453432	-0.872615
C	-4.615646	1.366605	1.295315
C	-6.232973	1.216817	-0.950974
C	-5.769408	2.135196	1.217909
C	-6.581024	2.063545	0.093311
H	4.258910	-1.776216	-0.211751
H	4.677148	0.155491	-1.580672
H	3.565906	1.326213	1.978731
H	4.942351	0.531990	2.726920
H	5.178251	1.981750	1.758009
H	6.946805	0.686060	0.369989
H	6.660212	-0.737437	1.370463
H	6.490364	-0.841503	-0.381683
H	2.351549	-0.395992	1.741203
H	2.590684	-3.043797	-1.040642
H	1.279081	-2.061070	-1.675046
H	1.098249	-4.647434	-0.090537
H	0.183118	-4.162950	-1.522391
H	1.305526	2.721005	-2.236787
H	0.787052	1.332480	-3.189155
H	-1.017737	-0.497358	-1.970137
H	-0.015798	3.077450	0.245985
H	-3.071550	-1.188158	-0.286016
H	-2.790272	-0.598638	1.342477
H	-4.808498	-0.205147	-1.690711
H	-3.993384	1.421455	2.180651
H	-6.863950	1.148444	-1.827808
H	-6.036203	2.789013	2.038356
H	-7.482106	2.659900	0.033289

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	1.765569
S1	C16	1.820388
O2	C17	1.440631
O2	C12	1.329806
O3	C12	1.207475
O4	C15	1.210734
O5	C20	1.350759
O5	C21	1.358161
C6	C9	1.509434
C6	C8	1.494399
C6	C7	1.506239
C6	C10	1.510658
C7	C11	1.470955
C7	H29	1.085477
C7	C8	1.527610
C8	H30	1.086164
C8	C12	1.485268
C9	H31	1.086999
C9	H33	1.090905
C9	H32	1.091214
C10	H35	1.091201
C10	H36	1.090775
C10	H34	1.091432
C11	H37	1.085223
C11	C13	1.336939
C13	C14	1.494365
C13	C15	1.477581
C14	H38	1.089969
C14	H39	1.093673
C14	C16	1.526916
C16	H41	1.087390
C16	H40	1.088901
C17	H43	1.088259
C17	H42	1.090108
C17	C18	1.486800
C18	C20	1.353711
C18	C19	1.434163
C19	H44	1.078904
C19	C21	1.352857
C20	H45	1.078597
C21	C22	1.485908
C22	C23	1.509059
C22	H46	1.089894
C22	H47	1.093888
C23	C25	1.392287
C23	C24	1.392137
C24	H48	1.083799
C24	C26	1.388252
C25	H49	1.083531
C25	C27	1.388485
C26	C28	1.388747
C26	H50	1.082425
C27	H51	1.082492
C27	C28	1.388731
C28	H52	1.082216

Solvation input


CPCM Dielectric	-0.04656969Eh
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	-1590.09367684	Eh
Nuclear Repulsion	2804.24465905	Eh
Electronic Energy	-4394.33833590	Eh
One Electron Energy	-7750.24506050	Eh
Two Electron Energy	3355.90672460	Eh
Potential Energy	-3174.30993922	Eh
Kinetic Energy	1584.21626237	Eh
Virial Ratio	2.00370998
Dispersion correction	-0.030558843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.37581	-13.57492	1.80089
y	-0.65766	-1.33678	-1.99444
z	-2.13812	-0.41707	-2.55520
μ [Debye]			9.42524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09367684	Eh
Final Single Point Energy	-1590.12423569
CPCM Dielectric	-0.04656969	Eh
Nuclear Repulsion	2804.24465905	Eh
Dispersion correction	-0.030558843	Eh

Report data

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