Kadethrin_CONF135_gas

Title:	Kadethrin_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411533
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_CONF135_gas
S	-0.194568	-3.425401	-3.459007
O	2.209177	1.408589	-0.888970
O	2.925335	2.422652	0.974492
O	-1.067640	-1.188341	-2.393780
O	-1.259975	3.493206	0.617007
C	1.966466	-0.516523	1.895708
C	2.136788	-1.179496	0.542320
C	2.930202	0.060430	0.906083
C	0.702679	0.246568	2.216133
C	2.545730	-1.240853	3.085515
C	1.060310	-1.200406	-0.450455
C	2.689983	1.424280	0.351017
C	0.960043	-2.084723	-1.448854
C	1.935180	-3.151202	-1.841289
C	-0.208894	-2.028640	-2.355128
C	1.162752	-4.247200	-2.576437
C	1.671318	2.641697	-1.392758
C	0.333260	2.863878	-0.788316
C	-0.850698	2.108286	-1.060111
C	0.017280	3.684294	0.241119
C	-1.780210	2.525872	-0.170546
C	-3.140751	2.023540	0.156917
C	-3.071246	0.938788	1.207971
C	-2.852497	-0.383546	0.833108
C	-3.171143	1.245793	2.559740
C	-2.754325	-1.380838	1.790810
C	-3.066310	0.250107	3.520589
C	-2.862544	-1.067416	3.138648
H	2.744543	-2.078724	0.553501
H	3.981940	-0.109329	1.117059
H	0.267926	0.772440	1.366886
H	-0.067073	-0.421920	2.602771
H	0.910539	0.998634	2.978022
H	3.454218	-1.788480	2.829991
H	2.796733	-0.536444	3.880144
H	1.827558	-1.956875	3.488535
H	0.257393	-0.479353	-0.348793
H	2.467218	-3.575836	-0.989132
H	2.689634	-2.726250	-2.509370
H	0.744001	-4.973197	-1.879811
H	1.785897	-4.780472	-3.291472
H	2.350808	3.471906	-1.197110
H	1.604644	2.494538	-2.469567
H	-0.975502	1.329513	-1.796297
H	0.587833	4.413501	0.792400
H	-3.777873	2.843295	0.496532
H	-3.592709	1.628221	-0.753970
H	-2.751167	-0.635987	-0.216097
H	-3.332594	2.272581	2.865500
H	-2.593218	-2.405455	1.481775
H	-3.147390	0.504520	4.569411
H	-2.789438	-1.845915	3.886884

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	1.780364
S1	C16	1.815654
O2	C17	1.436541
O2	C12	1.330033
O3	C12	1.200358
O4	C15	1.202099
O5	C20	1.345060
O5	C21	1.351525
C6	C7	1.516642
C6	C9	1.510675
C6	C8	1.497004
C6	C10	1.508589
C7	C8	1.516326
C7	C11	1.464529
C7	H29	1.085404
C8	C12	1.491942
C8	H30	1.086040
C9	H33	1.090543
C9	H31	1.089391
C9	H32	1.090359
C10	H34	1.091118
C10	H36	1.091276
C10	H35	1.091160
C11	C13	1.337487
C11	H37	1.083941
C13	C14	1.497423
C13	C15	1.480166
C14	H38	1.090665
C14	H39	1.093671
C14	C16	1.529150
C16	H41	1.088101
C16	H40	1.089822
C17	H42	1.090519
C17	H43	1.088861
C17	C18	1.484963
C18	C20	1.353759
C18	C19	1.430576
C19	H44	1.078904
C19	C21	1.352663
C20	H45	1.077583
C21	C22	1.486823
C22	H47	1.090990
C22	C23	1.512029
C22	H46	1.092365
C23	C25	1.389788
C23	C24	1.391740
C24	H48	1.083894
C24	C26	1.386154
C25	H49	1.083443
C25	C27	1.387664
C26	H50	1.082265
C26	C28	1.388024
C27	H51	1.082279
C27	C28	1.386819
C28	H52	1.082249

Total SCF energy

	Value	Units
Total Energy	-1590.07649669	Eh
Nuclear Repulsion	2866.36276077	Eh
Electronic Energy	-4456.43925746	Eh
One Electron Energy	-7872.75868812	Eh
Two Electron Energy	3416.31943066	Eh
Potential Energy	-3174.35657908	Eh
Kinetic Energy	1584.28008239	Eh
Virial Ratio	2.00365871
Dispersion correction	-0.033019569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13417	-4.20311	0.93106
y	-6.87600	5.77509	-1.10091
z	16.22054	-15.78092	0.43962
μ [Debye]			3.83141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07649669	Eh
Final Single Point Energy	-1590.10951626
Nuclear Repulsion	2866.36276077	Eh
Dispersion correction	-0.033019569	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License