Kadethrin_CONF19_gas

Title:	Kadethrin_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460845
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF19_gas
S	-1.471934	-1.997937	1.119903
O	2.561984	1.258651	0.512777
O	2.210774	2.170741	-1.496070
O	0.681632	-2.144191	2.638758
O	-1.705951	1.460587	1.678534
C	4.543806	-0.626019	-0.755057
C	3.207124	-1.286087	-0.814004
C	3.386462	0.126321	-1.378380
C	5.160999	-0.217542	0.561039
C	5.577494	-1.112018	-1.746642
C	2.360582	-1.524512	0.373004
C	2.668341	1.293461	-0.811240
C	1.059679	-1.799241	0.289199
C	0.231950	-1.878516	-0.952280
C	0.260345	-2.005044	1.523301
C	-1.180097	-1.431416	-0.581674
C	1.814015	2.290531	1.164576
C	0.342955	2.077225	1.101519
C	-0.583041	2.555735	0.119459
C	-0.407424	1.414269	2.014549
C	-1.811386	2.156391	0.525026
C	-3.176198	2.324813	-0.043205
C	-3.756879	1.040868	-0.588024
C	-4.256695	0.066269	0.270793
C	-3.779462	0.799786	-1.957081
C	-4.769606	-1.120506	-0.229871
C	-4.295591	-0.385011	-2.462094
C	-4.792595	-1.349716	-1.598497
H	3.085382	-2.033920	-1.593117
H	3.410462	0.188084	-2.460031
H	5.766620	-1.039927	0.945703
H	5.822607	0.638327	0.419810
H	4.440802	0.048561	1.327544
H	6.111576	-1.976530	-1.348902
H	5.128634	-1.409609	-2.695126
H	6.312003	-0.333446	-1.958014
H	2.811468	-1.479072	1.357898
H	0.208902	-2.909989	-1.317935
H	0.628204	-1.255354	-1.755515
H	-1.942740	-1.849905	-1.234179
H	-1.265870	-0.346963	-0.612422
H	2.154852	2.255048	2.198355
H	2.081142	3.265308	0.754028
H	-0.346814	3.120407	-0.767310
H	-0.155685	0.879778	2.917070
H	-3.843318	2.737160	0.719795
H	-3.118018	3.071793	-0.836074
H	-4.239674	0.230827	1.340636
H	-3.390886	1.547831	-2.638127
H	-5.150907	-1.868754	0.452431
H	-4.311885	-0.551907	-3.531302
H	-5.198662	-2.273702	-1.988775

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	1.778643
S1	C16	1.816997
O2	C12	1.328738
O2	C17	1.431459
O3	C12	1.203320
O4	C15	1.200454
O5	C20	1.342097
O5	C21	1.351237
C6	C7	1.491939
C6	C10	1.512596
C6	C9	1.509930
C6	C8	1.514593
C7	H29	1.086781
C7	C11	1.477318
C7	C8	1.531528
C8	H30	1.083679
C8	C12	1.483092
C9	H33	1.084908
C9	H32	1.090955
C9	H31	1.091357
C10	H36	1.091034
C10	H35	1.090714
C10	H34	1.091248
C11	H37	1.084149
C11	C13	1.332234
C13	C15	1.484688
C13	C14	1.494219
C14	C16	1.526802
C14	H38	1.094610
C14	H39	1.091116
C16	H41	1.088274
C16	H40	1.087437
C17	H43	1.090916
C17	C18	1.487781
C17	H42	1.089095
C18	C19	1.432090
C18	C20	1.355066
C19	C21	1.353806
C19	H44	1.077505
C20	H45	1.078702
C21	C22	1.487940
C22	H47	1.090874
C22	C23	1.510805
C22	H46	1.094188
C23	C25	1.390305
C23	C24	1.391843
C24	H48	1.082559
C24	C26	1.386426
C25	H49	1.083691
C25	C27	1.387505
C26	H50	1.082036
C26	C28	1.387877
C27	C28	1.386892
C27	H51	1.082278
C28	H52	1.082108

Total SCF energy

	Value	Units
Total Energy	-1590.07594907	Eh
Nuclear Repulsion	2900.83973144	Eh
Electronic Energy	-4490.91568051	Eh
One Electron Energy	-7941.56549960	Eh
Two Electron Energy	3450.64981909	Eh
Potential Energy	-3174.37144820	Eh
Kinetic Energy	1584.29549913	Eh
Virial Ratio	2.00364859
Dispersion correction	-0.034146451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.08186	-13.70289	0.37897
y	-0.90587	1.07453	0.16866
z	-11.81432	10.70658	-1.10774
μ [Debye]			3.00659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07594907	Eh
Final Single Point Energy	-1590.11009552
Nuclear Repulsion	2900.83973144	Eh
Dispersion correction	-0.034146451	Eh

Report data

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