Kadethrin_CONF107_gas

Title:	Kadethrin_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418362
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_CONF107_gas
S	-1.073803	-2.125011	-2.285604
O	2.409851	2.175602	0.209197
O	1.637284	0.643251	1.641966
O	-0.457564	-3.240587	0.023391
O	-1.575815	2.477022	-1.719888
C	4.248906	-0.905284	1.189181
C	3.424808	-1.238157	-0.008904
C	3.637290	0.224656	0.394752
C	3.772656	-1.254814	2.578175
C	5.746497	-1.044726	1.034209
C	2.082573	-1.848956	0.066559
C	2.459750	1.003655	0.843156
C	1.235283	-1.842765	-0.963265
C	1.448186	-1.194119	-2.293880
C	-0.079488	-2.519826	-0.854983
C	0.072960	-0.839125	-2.861414
C	1.288174	3.026229	0.486176
C	0.040754	2.596681	-0.203975
C	-0.959274	1.677938	0.252180
C	-0.397614	3.042948	-1.405529
C	-1.916622	1.647081	-0.703641
C	-3.191548	0.889607	-0.840345
C	-3.651714	0.342083	0.484039
C	-4.328464	1.161094	1.382776
C	-3.385310	-0.972906	0.843564
C	-4.736548	0.674566	2.613930
C	-3.790136	-1.462755	2.077775
C	-4.467178	-0.641252	2.965007
H	3.976670	-1.508853	-0.905140
H	4.318218	0.780538	-0.239458
H	4.094881	-2.267672	2.825943
H	4.219667	-0.580076	3.309575
H	2.696704	-1.198648	2.704416
H	6.271425	-0.389009	1.730581
H	6.058893	-2.069591	1.240937
H	6.081903	-0.794421	0.026694
H	1.774998	-2.337895	0.983762
H	1.956290	-1.887904	-2.970786
H	2.066374	-0.298223	-2.218791
H	0.068389	-0.817602	-3.949225
H	-0.264113	0.128855	-2.493938
H	1.127460	3.097199	1.563060
H	1.601878	4.005868	0.127463
H	-0.958572	1.122477	1.174536
H	0.003928	3.753018	-2.111295
H	-3.958436	1.545518	-1.262716
H	-3.061470	0.069220	-1.553806
H	-4.535684	2.190609	1.114805
H	-2.856168	-1.621809	0.156996
H	-5.265865	1.322285	3.300628
H	-3.571705	-2.488902	2.341915
H	-4.785086	-1.022852	3.926427

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	C16	1.816625
S1	C15	1.786398
O2	C17	1.434727
O2	C12	1.333362
O3	C12	1.201848
O4	C15	1.197489
O5	C20	1.344341
O5	C21	1.355621
C6	C8	1.510614
C6	C10	1.512031
C6	C9	1.509400
C6	C7	1.491761
C7	C11	1.476606
C7	H29	1.086769
C7	C8	1.532289
C8	H30	1.083923
C8	C12	1.481387
C9	H31	1.091375
C9	H33	1.084788
C9	H32	1.090888
C10	H35	1.091181
C10	H34	1.091077
C10	H36	1.090979
C11	H37	1.083940
C11	C13	1.333595
C13	C14	1.495529
C13	C15	1.482821
C14	C16	1.529497
C14	H38	1.094399
C14	H39	1.091066
C16	H41	1.088872
C16	H40	1.088034
C17	H42	1.091121
C17	H43	1.089393
C17	C18	1.488918
C18	C19	1.432558
C18	C20	1.354641
C19	H44	1.076698
C19	C21	1.353167
C20	H45	1.078676
C21	C22	1.489259
C22	H46	1.093953
C22	H47	1.094980
C22	C23	1.505167
C23	C25	1.389038
C23	C24	1.391581
C24	C26	1.385273
C24	H48	1.083813
C25	H49	1.082794
C25	C27	1.388205
C26	H50	1.082253
C26	C28	1.388234
C27	C28	1.385797
C27	H51	1.081878
C28	H52	1.082133

Total SCF energy

	Value	Units
Total Energy	-1590.07930580	Eh
Nuclear Repulsion	2845.99230122	Eh
Electronic Energy	-4436.07160702	Eh
One Electron Energy	-7832.07783617	Eh
Two Electron Energy	3396.00622915	Eh
Potential Energy	-3174.34930514	Eh
Kinetic Energy	1584.26999934	Eh
Virial Ratio	2.00366687
Dispersion correction	-0.030895287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.20201	-14.58095	1.62106
y	0.62285	0.54381	1.16666
z	7.03343	-7.77231	-0.73887
μ [Debye]			5.41282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0793058	Eh
Final Single Point Energy	-1590.11020109
Nuclear Repulsion	2845.99230122	Eh
Dispersion correction	-0.030895287	Eh

Report data

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