Kadethrin_CONF88_water

Title:	Kadethrin_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460951
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_CONF88_water
S	-0.809647	-2.467641	-2.661063
O	2.368769	2.516983	0.115546
O	1.697472	1.150007	1.746439
O	-0.636845	-2.493396	-0.043025
O	-1.093429	1.048408	-1.825260
C	4.154958	-0.615974	1.106290
C	3.335992	-0.775845	-0.146989
C	3.642839	0.619594	0.433221
C	3.643826	-1.086954	2.446288
C	5.639771	-0.846964	0.944611
C	1.965505	-1.292143	-0.132134
C	2.486109	1.425919	0.873735
C	1.289976	-1.666318	-1.225931
C	1.752324	-1.635493	-2.648986
C	-0.071234	-2.215351	-1.078053
C	0.519289	-1.604257	-3.552645
C	1.105175	3.200683	0.159019
C	0.026622	2.346179	-0.418358
C	-1.153304	1.860400	0.231433
C	0.008203	1.812884	-1.662578
C	-1.799867	1.080904	-0.668610
C	-3.072312	0.308677	-0.633451
C	-3.702815	0.346061	0.731447
C	-4.733162	1.236608	1.015233
C	-3.247286	-0.497458	1.741762
C	-5.303221	1.280881	2.281410
C	-3.813023	-0.455049	3.007722
C	-4.844231	0.434835	3.281331
H	3.892167	-0.979625	-1.054917
H	4.362189	1.178443	-0.154443
H	3.954638	-2.119489	2.604524
H	4.081709	-0.487970	3.244692
H	2.566718	-1.048740	2.564466
H	6.196891	-0.318251	1.719885
H	5.872812	-1.909263	1.031569
H	6.005342	-0.502551	-0.023127
H	1.463584	-1.388513	0.823529
H	2.340194	-2.531141	-2.864254
H	2.384826	-0.773620	-2.859641
H	0.692888	-2.107761	-4.500495
H	0.193945	-0.586350	-3.757694
H	0.861077	3.509451	1.175901
H	1.266293	4.100373	-0.431370
H	-1.467276	2.075344	1.240664
H	0.687373	1.876097	-2.498895
H	-3.767103	0.713999	-1.374838
H	-2.880234	-0.727078	-0.930058
H	-5.096549	1.898178	0.237734
H	-2.445051	-1.194827	1.533944
H	-6.108141	1.975262	2.484763
H	-3.451064	-1.120110	3.781245
H	-5.289054	0.465909	4.267433

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	1.764887
S1	C16	1.818357
O2	C12	1.333807
O2	C17	1.437361
O3	C12	1.208175
O4	C15	1.211820
O5	C20	1.350734
O5	C21	1.355710
C6	C8	1.497303
C6	C10	1.511346
C6	C9	1.509527
C6	C7	1.505647
C7	H29	1.084062
C7	C11	1.464588
C7	C8	1.542092
C8	C12	1.477240
C8	H30	1.084032
C9	H31	1.089849
C9	H33	1.084245
C9	H32	1.089941
C10	H35	1.091031
C10	H34	1.091316
C10	H36	1.090312
C11	H37	1.083745
C11	C13	1.338932
C13	C14	1.496597
C13	C15	1.475194
C14	H39	1.089614
C14	H38	1.092757
C14	C16	1.529036
C16	H40	1.087232
C16	H41	1.088131
C17	H43	1.088099
C17	H42	1.090399
C17	C18	1.492253
C18	C19	1.431934
C18	C20	1.353819
C19	H44	1.078576
C19	C21	1.354893
C20	H45	1.079210
C21	C22	1.488854
C22	H47	1.094376
C22	C23	1.503954
C22	H46	1.093926
C23	C25	1.392755
C23	C24	1.391123
C24	H48	1.083619
C24	C26	1.389292
C25	H49	1.083094
C25	C27	1.387268
C26	H50	1.082319
C26	C28	1.387915
C27	H51	1.082432
C27	C28	1.389297
C28	H52	1.082234

Solvation input


CPCM Dielectric	-0.04492467Eh
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	-1590.09448881	Eh
Nuclear Repulsion	2846.27642905	Eh
Electronic Energy	-4436.37091786	Eh
One Electron Energy	-7834.51430349	Eh
Two Electron Energy	3398.14338563	Eh
Potential Energy	-3174.31222318	Eh
Kinetic Energy	1584.21773437	Eh
Virial Ratio	2.00370956
Dispersion correction	-0.031000545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.26483	-12.67248	2.59235
y	0.35168	0.85960	1.21128
z	6.29212	-8.41165	-2.11953
μ [Debye]			9.05105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09448881	Eh
Final Single Point Energy	-1590.12548936
CPCM Dielectric	-0.04492467	Eh
Nuclear Repulsion	2846.27642905	Eh
Dispersion correction	-0.031000545	Eh

Report data

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