Kadethrin_CONF160_gas

Title:	Kadethrin_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411526
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_CONF160_gas
S	-1.558711	-3.139596	-2.744353
O	2.420997	1.767002	-1.012891
O	3.295583	2.303880	0.975823
O	-1.179072	-0.537997	-2.616313
O	-0.850881	3.365614	1.286192
C	2.364498	-0.721751	1.349264
C	2.346576	-1.107999	-0.123464
C	3.219314	0.021940	0.372412
C	1.152052	-0.045123	1.942436
C	3.048304	-1.669020	2.302506
C	1.129631	-0.931964	-0.919553
C	2.985064	1.481505	0.158381
C	0.523417	-1.908914	-1.601618
C	0.917404	-3.347980	-1.721040
C	-0.730906	-1.614164	-2.327691
C	-0.376351	-4.158342	-1.812975
C	1.854405	3.081131	-1.153899
C	0.581153	3.136879	-0.389232
C	-0.645300	2.483762	-0.732791
C	0.388724	3.649690	0.849164
C	-1.473439	2.648190	0.324624
C	-2.821408	2.097871	0.633289
C	-2.716314	0.725387	1.258355
C	-2.760879	-0.409465	0.456270
C	-2.521151	0.572755	2.626541
C	-2.610121	-1.673022	1.006805
C	-2.377070	-0.690429	3.181791
C	-2.418750	-1.817397	2.373150
H	2.905899	-2.008191	-0.355394
H	4.280484	-0.206824	0.413200
H	1.438585	0.531388	2.822619
H	0.647638	0.639323	1.262032
H	0.412140	-0.785984	2.246985
H	3.403217	-1.133100	3.184487
H	2.358794	-2.444672	2.640285
H	3.908450	-2.161558	1.846558
H	0.651218	0.038365	-0.926362
H	1.516833	-3.694051	-0.878912
H	1.507678	-3.502150	-2.629218
H	-0.782224	-4.362321	-0.822164
H	-0.234314	-5.106226	-2.328253
H	2.559981	3.846598	-0.829834
H	1.686044	3.196778	-2.223222
H	-0.863869	1.931991	-1.634120
H	1.030225	4.202211	1.515671
H	-3.363304	2.779494	1.292753
H	-3.392441	2.036409	-0.294350
H	-2.911701	-0.305237	-0.610698
H	-2.480297	1.448061	3.263729
H	-2.651496	-2.541980	0.361977
H	-2.231734	-0.794657	4.249230
H	-2.309437	-2.802483	2.807878

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	1.784884
S1	C16	1.817494
O2	C12	1.330999
O2	C17	1.438000
O3	C12	1.200389
O4	C15	1.200954
O5	C20	1.344735
O5	C21	1.351624
C6	C9	1.509869
C6	C10	1.507839
C6	C7	1.522641
C6	C8	1.496004
C7	H29	1.084887
C7	C11	1.464821
C7	C8	1.511399
C8	C12	1.493657
C8	H30	1.086314
C9	H31	1.090499
C9	H32	1.088967
C9	H33	1.090456
C10	H34	1.091359
C10	H36	1.091024
C10	H35	1.091400
C11	C13	1.336839
C11	H37	1.081880
C13	C14	1.496796
C13	C15	1.478981
C14	H38	1.090073
C14	H39	1.094065
C14	C16	1.529360
C16	H41	1.088196
C16	H40	1.089976
C17	H42	1.090319
C17	C18	1.486269
C17	H43	1.088656
C18	C20	1.354115
C18	C19	1.431357
C19	C21	1.353136
C19	H44	1.079175
C20	H45	1.077513
C21	C22	1.488336
C22	H47	1.091041
C22	H46	1.092316
C22	C23	1.511775
C23	C24	1.390401
C23	C25	1.390438
C24	H48	1.082604
C24	C26	1.386504
C25	H49	1.083438
C25	C27	1.387334
C26	H50	1.082868
C26	C28	1.387215
C27	C28	1.387694
C27	H51	1.082318
C28	H52	1.082281

Total SCF energy

	Value	Units
Total Energy	-1590.07500907	Eh
Nuclear Repulsion	2912.46343292	Eh
Electronic Energy	-4502.53844199	Eh
One Electron Energy	-7964.81432867	Eh
Two Electron Energy	3462.27588668	Eh
Potential Energy	-3174.35158153	Eh
Kinetic Energy	1584.27657246	Eh
Virial Ratio	2.00365999
Dispersion correction	-0.035147117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.47218	-5.79266	0.67952
y	-10.08982	8.83447	-1.25535
z	13.46843	-13.01899	0.44945
μ [Debye]			3.80393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07500907	Eh
Final Single Point Energy	-1590.11015619
Nuclear Repulsion	2912.46343292	Eh
Dispersion correction	-0.035147117	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License