Kadethrin_CONF177_gas

Title:	Kadethrin_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418338
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_CONF177_gas
S	-0.175403	-0.074371	-3.961301
O	2.256158	1.803036	0.364821
O	1.598682	0.849750	2.281863
O	-1.008779	-1.317326	-1.794052
O	-1.765213	1.893036	-1.405770
C	3.267489	-1.592089	1.355335
C	2.989483	-1.223003	-0.078112
C	3.331004	-0.154816	0.951330
C	2.154626	-2.117923	2.231445
C	4.594857	-2.261563	1.627408
C	1.637742	-1.273366	-0.665530
C	2.293697	0.857676	1.304315
C	1.317888	-0.709525	-1.831503
C	2.200937	0.115458	-2.709762
C	-0.069168	-0.816315	-2.346187
C	1.626074	0.086826	-4.126897
C	1.235103	2.808333	0.464848
C	-0.072966	2.313911	-0.037516
C	-1.045753	1.523663	0.654985
C	-0.573433	2.498697	-1.282784
C	-2.047211	1.296296	-0.226415
C	-3.322376	0.534479	-0.137494
C	-3.443711	-0.160065	1.190787
C	-4.210999	0.383016	2.213326
C	-2.750307	-1.343833	1.427737
C	-4.291168	-0.242039	3.449938
C	-2.826559	-1.969072	2.662101
C	-3.596452	-1.419242	3.678027
H	3.788843	-1.417257	-0.788599
H	4.319231	0.282072	0.836863
H	2.376202	-1.923612	3.280522
H	1.181643	-1.676863	2.031373
H	2.068789	-3.198335	2.101243
H	4.526204	-3.337759	1.461306
H	5.387634	-1.878392	0.982744
H	4.904824	-2.102361	2.661414
H	0.854752	-1.796794	-0.127157
H	3.234971	-0.232748	-2.710645
H	2.212726	1.139951	-2.330246
H	2.006830	-0.762672	-4.693494
H	1.856184	0.994301	-4.681661
H	1.156328	3.165298	1.492732
H	1.598598	3.629632	-0.152189
H	-0.993572	1.170364	1.670626
H	-0.205704	3.027211	-2.147930
H	-4.171689	1.208180	-0.288305
H	-3.359480	-0.196444	-0.949836
H	-4.751390	1.306586	2.042353
H	-2.144709	-1.769158	0.636488
H	-4.895845	0.193154	4.234941
H	-2.283156	-2.889524	2.832492
H	-3.655472	-1.908337	4.641464

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	1.780550
S1	C16	1.816239
O2	C12	1.333328
O2	C17	1.436378
O3	C12	1.199462
O4	C15	1.199472
O5	C20	1.342494
O5	C21	1.351481
C6	C7	1.506082
C6	C10	1.511332
C6	C9	1.510806
C6	C8	1.494325
C7	C11	1.474720
C7	H29	1.086970
C7	C8	1.522304
C8	C12	1.491893
C8	H30	1.086539
C9	H32	1.086857
C9	H31	1.089686
C9	H33	1.091609
C10	H34	1.091101
C10	H36	1.091143
C10	H35	1.091287
C11	C13	1.334060
C11	H37	1.084848
C13	C14	1.493891
C13	C15	1.483317
C14	H39	1.092592
C14	H38	1.091089
C14	C16	1.529562
C16	H41	1.088221
C16	H40	1.089795
C17	H43	1.089677
C17	C18	1.485889
C17	H42	1.090951
C18	C19	1.431909
C18	C20	1.354734
C19	H44	1.076601
C19	C21	1.353322
C20	H45	1.078438
C21	C22	1.488058
C22	H46	1.094509
C22	C23	1.503810
C22	H47	1.093401
C23	C25	1.392214
C23	C24	1.388976
C24	H48	1.083622
C24	C26	1.387923
C25	C27	1.385782
C25	H49	1.083386
C26	H50	1.082246
C26	C28	1.385807
C27	H51	1.082382
C27	C28	1.388220
C28	H52	1.082085

Total SCF energy

	Value	Units
Total Energy	-1590.07494648	Eh
Nuclear Repulsion	2891.94248854	Eh
Electronic Energy	-4482.01743502	Eh
One Electron Energy	-7924.34617930	Eh
Two Electron Energy	3442.32874428	Eh
Potential Energy	-3174.35531039	Eh
Kinetic Energy	1584.28036391	Eh
Virial Ratio	2.00365755
Dispersion correction	-0.032833540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.67521	-11.80892	1.86629
y	-8.69964	9.02746	0.32781
z	11.76142	-12.23519	-0.47376
μ [Debye]			4.96461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07494648	Eh
Final Single Point Energy	-1590.10778002
Nuclear Repulsion	2891.94248854	Eh
Dispersion correction	-0.032833540	Eh

Report data

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