Kadethrin_CONF13_gas

Title:	Kadethrin_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411535
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_CONF13_gas
S	-1.489477	-2.087091	1.198280
O	2.596510	1.236342	0.526498
O	2.324625	2.308136	-1.415917
O	0.709514	-1.950746	2.644107
O	-1.686785	1.427315	1.631057
C	4.472020	-0.671293	-0.893984
C	3.098319	-1.247354	-0.937412
C	3.338315	0.176327	-1.437701
C	5.145081	-0.363973	0.421987
C	5.448794	-1.159752	-1.940103
C	2.299446	-1.527138	0.276486
C	2.711935	1.354238	-0.792055
C	0.968796	-1.577374	0.282050
C	0.047789	-1.281274	-0.855096
C	0.241050	-1.877423	1.541296
C	-1.262510	-2.025554	-0.602714
C	1.855007	2.232838	1.238142
C	0.384881	2.035121	1.126931
C	-0.497936	2.473978	0.087355
C	-0.404313	1.400379	2.026908
C	-1.740994	2.077579	0.449199
C	-3.077093	2.240507	-0.183302
C	-3.681424	0.952879	-0.692770
C	-4.256621	0.039243	0.185982
C	-3.682687	0.661604	-2.052795
C	-4.829450	-1.131657	-0.286534
C	-4.258399	-0.507713	-2.530086
C	-4.835758	-1.407906	-1.646931
H	2.905165	-1.946514	-1.748283
H	3.334720	0.292449	-2.515114
H	5.693037	-1.244141	0.763362
H	5.868760	0.443024	0.297706
H	4.461195	-0.073451	1.213046
H	5.949779	-2.067750	-1.600160
H	4.956627	-1.389509	-2.886061
H	6.215628	-0.409718	-2.139371
H	2.822546	-1.725256	1.206004
H	0.468330	-1.558764	-1.822736
H	-0.147951	-0.204354	-0.886370
H	-1.223869	-3.044388	-0.987733
H	-2.114579	-1.519519	-1.048603
H	2.172600	2.118151	2.273503
H	2.142516	3.229975	0.901745
H	-0.227138	3.015823	-0.803659
H	-0.189779	0.899738	2.957805
H	-3.764161	2.707047	0.529441
H	-2.967607	2.946795	-1.007578
H	-4.257122	0.242786	1.249143
H	-3.237615	1.361820	-2.749897
H	-5.273077	-1.829882	0.410979
H	-4.258009	-0.712744	-3.592740
H	-5.289091	-2.318654	-2.015466

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	1.776610
S1	C16	1.816282
O2	C17	1.431527
O2	C12	1.328836
O3	C12	1.203800
O4	C15	1.200428
O5	C20	1.342445
O5	C21	1.350026
C6	C7	1.490230
C6	C10	1.512298
C6	C8	1.516369
C6	C9	1.509714
C7	H29	1.087954
C7	C11	1.479873
C7	C8	1.527990
C8	C12	1.482122
C8	H30	1.083659
C9	H32	1.091055
C9	H33	1.085301
C9	H31	1.091553
C10	H36	1.091006
C10	H35	1.090804
C10	H34	1.091333
C11	H37	1.084845
C11	C13	1.331610
C13	C15	1.485040
C13	C14	1.492994
C14	H39	1.095011
C14	C16	1.527918
C14	H38	1.090955
C16	H41	1.086697
C16	H40	1.089842
C17	H43	1.090920
C17	C18	1.487525
C17	H42	1.089032
C18	C19	1.432718
C18	C20	1.354874
C19	C21	1.353978
C19	H44	1.077420
C20	H45	1.078534
C21	C22	1.487200
C22	H47	1.090991
C22	C23	1.510880
C22	H46	1.094406
C23	C25	1.390867
C23	C24	1.392044
C24	H48	1.082470
C24	C26	1.386510
C25	H49	1.083671
C25	C27	1.388003
C26	H50	1.082057
C26	C28	1.388176
C27	H51	1.082253
C27	C28	1.386958
C28	H52	1.082031

Total SCF energy

	Value	Units
Total Energy	-1590.07611937	Eh
Nuclear Repulsion	2908.39246120	Eh
Electronic Energy	-4498.46858057	Eh
One Electron Energy	-7956.70053155	Eh
Two Electron Energy	3458.23195098	Eh
Potential Energy	-3174.36865690	Eh
Kinetic Energy	1584.29253753	Eh
Virial Ratio	2.00365058
Dispersion correction	-0.034532724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.31513	-13.14387	0.17126
y	-1.88511	1.83353	-0.05158
z	-12.65442	11.50059	-1.15383
μ [Debye]			2.96784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07611937	Eh
Final Single Point Energy	-1590.11065209
Nuclear Repulsion	2908.3924612	Eh
Dispersion correction	-0.034532724	Eh

Report data

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