Kadethrin_CONF20_water

Title:	Kadethrin_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411442
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_CONF20_water
S	-1.133089	-2.232186	-1.776416
O	2.245112	1.269291	0.954258
O	3.225252	2.451253	-0.666634
O	-0.583079	-2.095588	0.789424
O	-1.196409	2.065034	-1.616561
C	4.571538	-0.671884	0.851339
C	3.577040	-1.143251	-0.150247
C	4.067019	0.305302	-0.194952
C	4.212254	-0.548549	2.311474
C	6.002861	-1.110390	0.642472
C	2.180342	-1.475747	0.190346
C	3.152540	1.444147	0.006124
C	1.205779	-1.526141	-0.721154
C	1.302297	-1.167194	-2.167859
C	-0.154950	-1.945587	-0.332860
C	0.259110	-1.986653	-2.923315
C	1.229130	2.275976	1.124435
C	0.089562	2.057251	0.191817
C	-1.128156	1.356548	0.478738
C	-0.012181	2.460920	-1.096900
C	-1.876097	1.396031	-0.649054
C	-3.223341	0.879196	-1.015261
C	-4.024634	0.488422	0.196494
C	-3.920164	-0.786727	0.744573
C	-4.877391	1.408821	0.799796
C	-4.651594	-1.135667	1.872444
C	-5.614698	1.062204	1.923575
C	-5.501824	-0.211783	2.464852
H	3.967548	-1.727586	-0.979648
H	4.767933	0.512125	-0.994566
H	4.789781	0.250563	2.778457
H	3.161611	-0.354809	2.505471
H	4.469879	-1.478385	2.821409
H	6.252873	-1.196767	-0.415478
H	6.696690	-0.399075	1.093490
H	6.174100	-2.083406	1.106021
H	1.948806	-1.734874	1.218266
H	2.294398	-1.347663	-2.581223
H	1.089606	-0.099487	-2.285497
H	0.646870	-2.963001	-3.209109
H	-0.101034	-1.480679	-3.815905
H	0.900025	2.164064	2.155266
H	1.658901	3.270922	1.015682
H	-1.401998	0.902408	1.417970
H	0.635787	3.025475	-1.748384
H	-3.759647	1.646166	-1.580008
H	-3.115496	0.021018	-1.685616
H	-3.269370	-1.518839	0.282646
H	-4.970683	2.403795	0.380713
H	-4.561146	-2.132448	2.284438
H	-6.279808	1.787019	2.374974
H	-6.076828	-0.484523	3.340193

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	1.767130
S1	C16	1.820407
O2	C12	1.323993
O2	C17	1.440345
O3	C12	1.213323
O4	C15	1.210502
O5	C20	1.352468
O5	C21	1.358533
C6	C9	1.508738
C6	C10	1.511489
C6	C7	1.488082
C6	C8	1.517945
C7	C11	1.475575
C7	H29	1.087129
C7	C8	1.529831
C8	H30	1.083254
C8	C12	1.474338
C9	H32	1.085827
C9	H31	1.090959
C9	H33	1.091329
C10	H36	1.091311
C10	H34	1.090516
C10	H35	1.091231
C11	H37	1.085069
C11	C13	1.335344
C13	C14	1.493691
C13	C15	1.475903
C14	H38	1.089818
C14	H39	1.095023
C14	C16	1.526586
C16	H40	1.088711
C16	H41	1.087396
C17	H43	1.089242
C17	H42	1.087863
C17	C18	1.488702
C18	C20	1.354286
C18	C19	1.433927
C19	H44	1.078605
C19	C21	1.353842
C20	H45	1.078432
C21	C22	1.488722
C22	H46	1.093072
C22	H47	1.094292
C22	C23	1.504369
C23	C24	1.391873
C23	C25	1.392229
C24	H48	1.083004
C24	C26	1.388828
C25	H49	1.083655
C25	C27	1.388036
C26	H50	1.082355
C26	C28	1.388308
C27	H51	1.082354
C27	C28	1.388800
C28	H52	1.082238

Solvation input


CPCM Dielectric	-0.04163161Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1590.09291553	Eh
Nuclear Repulsion	2847.95165818	Eh
Electronic Energy	-4438.04457371	Eh
One Electron Energy	-7837.03525681	Eh
Two Electron Energy	3398.99068310	Eh
Potential Energy	-3174.30676753	Eh
Kinetic Energy	1584.21385200	Eh
Virial Ratio	2.00371103
Dispersion correction	-0.031925033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.95900	-13.38123	1.57777
y	-2.80028	2.22842	-0.57186
z	5.49401	-6.32287	-0.82885
μ [Debye]			4.75757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09291553	Eh
Final Single Point Energy	-1590.12484056
CPCM Dielectric	-0.04163161	Eh
Nuclear Repulsion	2847.95165818	Eh
Dispersion correction	-0.031925033	Eh

Report data

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