Kadethrin_CONF21_water

Title:	Kadethrin_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411441
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_CONF21_water
S	-1.150011	-2.386222	-1.558411
O	2.249051	1.304668	0.904933
O	3.203458	2.473972	-0.740067
O	-0.531706	-2.104770	0.979436
O	-1.186530	2.067005	-1.686593
C	4.607503	-0.602559	0.799287
C	3.579531	-1.117094	-0.145931
C	4.053839	0.332484	-0.261146
C	4.304429	-0.425197	2.266406
C	6.033691	-1.036410	0.550719
C	2.201225	-1.455884	0.259125
C	3.142807	1.473022	-0.057240
C	1.194453	-1.557008	-0.612336
C	1.228691	-1.252292	-2.074241
C	-0.140445	-1.997274	-0.161124
C	0.194445	-2.141051	-2.760678
C	1.222278	2.301645	1.067069
C	0.091894	2.067926	0.127208
C	-1.108237	1.332669	0.399291
C	-0.015045	2.485885	-1.156606
C	-1.852449	1.367603	-0.731223
C	-3.183309	0.816132	-1.107825
C	-4.022453	0.503638	0.101379
C	-3.942189	-0.735166	0.730090
C	-4.884820	1.464557	0.623083
C	-4.707024	-1.009809	1.856401
C	-5.654268	1.192506	1.745584
C	-5.566169	-0.046481	2.367026
H	3.945357	-1.727725	-0.967661
H	4.722601	0.517823	-1.092880
H	4.586250	-1.333684	2.801389
H	4.895761	0.393344	2.679377
H	3.261159	-0.227558	2.493640
H	6.241808	-1.162957	-0.512205
H	6.737772	-0.301822	0.944971
H	6.233314	-1.988565	1.045345
H	2.012212	-1.681747	1.303643
H	2.212511	-1.410559	-2.515447
H	0.969774	-0.198886	-2.224623
H	0.610170	-3.113977	-3.018184
H	-0.212707	-1.687082	-3.660971
H	0.888144	2.187407	2.096041
H	1.642085	3.301002	0.959359
H	-1.374997	0.859862	1.331328
H	0.620520	3.075964	-1.797485
H	-3.703395	1.539221	-1.740942
H	-3.048004	-0.085132	-1.713727
H	-3.283519	-1.498021	0.333863
H	-4.958570	2.432546	0.141499
H	-4.634997	-1.979635	2.331476
H	-6.325322	1.948112	2.133343
H	-6.166989	-0.260879	3.241201

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	1.767177
S1	C16	1.820197
O2	C12	1.323979
O2	C17	1.440317
O3	C12	1.213191
O4	C15	1.210586
O5	C20	1.352303
O5	C21	1.358434
C6	C9	1.508559
C6	C10	1.511299
C6	C7	1.488257
C6	C8	1.518344
C7	C11	1.476000
C7	H29	1.087170
C7	C8	1.529549
C8	H30	1.083224
C8	C12	1.473901
C9	H32	1.090976
C9	H33	1.085868
C9	H31	1.091320
C10	H36	1.091377
C10	H34	1.090474
C10	H35	1.091231
C11	H37	1.085246
C11	C13	1.335388
C13	C14	1.493717
C13	C15	1.476272
C14	H38	1.089777
C14	H39	1.095133
C14	C16	1.526680
C16	H40	1.088908
C16	H41	1.087377
C17	H43	1.089290
C17	H42	1.087878
C17	C18	1.488533
C18	C20	1.354365
C18	C19	1.433508
C19	H44	1.078610
C19	C21	1.353933
C20	H45	1.078361
C21	C22	1.489006
C22	C23	1.504656
C22	H46	1.092787
C22	H47	1.094395
C23	C25	1.392558
C23	C24	1.391530
C24	H48	1.082954
C24	C26	1.388876
C25	H49	1.083681
C25	C27	1.387829
C26	H50	1.082334
C26	C28	1.388117
C27	H51	1.082410
C27	C28	1.388899
C28	H52	1.082189

Solvation input


CPCM Dielectric	-0.04148204Eh
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	-1590.09268683	Eh
Nuclear Repulsion	2846.54314286	Eh
Electronic Energy	-4436.63582968	Eh
One Electron Energy	-7834.09796334	Eh
Two Electron Energy	3397.46213366	Eh
Potential Energy	-3174.30800236	Eh
Kinetic Energy	1584.21531554	Eh
Virial Ratio	2.00370996
Dispersion correction	-0.031909129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.96812	-13.44361	1.52451
y	-2.38527	1.78369	-0.60158
z	4.80475	-5.71534	-0.91059
μ [Debye]			4.76559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09268683	Eh
Final Single Point Energy	-1590.12459596
CPCM Dielectric	-0.04148204	Eh
Nuclear Repulsion	2846.54314286	Eh
Dispersion correction	-0.031909129	Eh

Report data

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