Kadethrin_CONF110_gas

Title:	Kadethrin_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418360
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_CONF110_gas
S	-0.016254	1.379588	-3.723633
O	2.297706	1.427057	0.631504
O	1.835071	0.398225	2.568811
O	-1.204703	-0.522150	-2.341627
O	-1.803725	2.409268	-0.698916
C	2.649190	-2.163083	1.007965
C	2.554473	-1.477904	-0.332448
C	3.093217	-0.742343	0.882689
C	1.384243	-2.513425	1.755029
C	3.738542	-3.197191	1.167273
C	1.262885	-1.094844	-0.935284
C	2.330525	0.395277	1.476232
C	1.159259	-0.265278	-1.973675
C	2.274026	0.450195	-2.664275
C	-0.166975	0.038475	-2.561403
C	1.695452	1.742888	-3.238838
C	1.449725	2.536618	0.964908
C	0.061808	2.288676	0.494253
C	-0.861876	1.303160	0.970977
C	-0.572910	2.919190	-0.522072
C	-1.969197	1.416698	0.201236
C	-3.255735	0.669378	0.168524
C	-3.208795	-0.520706	1.087707
C	-3.651873	-0.422975	2.401142
C	-2.679734	-1.730201	0.645856
C	-3.571198	-1.510117	3.259776
C	-2.600344	-2.818801	1.500910
C	-3.045683	-2.712065	2.811197
H	3.317307	-1.743881	-1.059096
H	4.165368	-0.561946	0.872204
H	0.575261	-1.796994	1.630611
H	1.015478	-3.483901	1.417966
H	1.581359	-2.581388	2.824433
H	3.403039	-4.172417	0.810988
H	4.637897	-2.933689	0.608086
H	4.021084	-3.303992	2.215743
H	0.349061	-1.508377	-0.521592
H	2.667378	-0.166920	-3.477905
H	3.098291	0.671328	-1.986322
H	2.249690	2.096915	-4.105761
H	1.689557	2.529980	-2.484794
H	1.483648	2.729175	2.037963
H	1.883562	3.394871	0.451938
H	-0.718672	0.609325	1.782211
H	-0.284323	3.727204	-1.175622
H	-4.081260	1.330781	0.450301
H	-3.453873	0.346911	-0.856902
H	-4.062344	0.514384	2.757977
H	-2.327255	-1.813002	-0.374848
H	-3.920549	-1.417544	4.279804
H	-2.193161	-3.755113	1.141135
H	-2.985429	-3.562063	3.478192

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	1.781033
S1	C16	1.815751
O2	C12	1.333871
O2	C17	1.435742
O3	C12	1.199672
O4	C15	1.199784
O5	C21	1.350130
O5	C20	1.343949
C6	C8	1.493772
C6	C10	1.510446
C6	C9	1.510276
C6	C7	1.508360
C7	C8	1.519162
C7	C11	1.475922
C7	H29	1.086590
C8	H30	1.087272
C8	C12	1.492706
C9	H32	1.091523
C9	H33	1.089541
C9	H31	1.087752
C10	H36	1.091112
C10	H34	1.091131
C10	H35	1.091312
C11	C13	1.333107
C11	H37	1.085000
C13	C14	1.493832
C13	C15	1.482089
C14	H39	1.089923
C14	H38	1.094327
C14	C16	1.528374
C16	H40	1.088150
C16	H41	1.090014
C17	H43	1.089932
C17	H42	1.090723
C17	C18	1.486373
C18	C19	1.432376
C18	C20	1.354006
C19	C21	1.353348
C19	H44	1.077040
C20	H45	1.078562
C21	C22	1.488199
C22	H47	1.093043
C22	H46	1.094689
C22	C23	1.504460
C23	C25	1.392126
C23	C24	1.389597
C24	C26	1.387674
C24	H48	1.083725
C25	C27	1.386532
C25	H49	1.083021
C26	C28	1.386387
C26	H50	1.082161
C27	C28	1.388010
C27	H51	1.082551
C28	H52	1.082132

Total SCF energy

	Value	Units
Total Energy	-1590.07462698	Eh
Nuclear Repulsion	2939.83027864	Eh
Electronic Energy	-4529.90490562	Eh
One Electron Energy	-8019.85102403	Eh
Two Electron Energy	3489.94611840	Eh
Potential Energy	-3174.35452588	Eh
Kinetic Energy	1584.27989890	Eh
Virial Ratio	2.00365764
Dispersion correction	-0.035492582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.01085	-9.33918	1.67167
y	-13.89870	14.06874	0.17005
z	10.34144	-10.47615	-0.13472
μ [Debye]			4.28468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07462698	Eh
Final Single Point Energy	-1590.11011956
Nuclear Repulsion	2939.83027864	Eh
Dispersion correction	-0.035492582	Eh

Report data

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