Kadethrin_CONF89_water

Title:	Kadethrin_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418228
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_CONF89_water
S	-1.476466	-2.290268	0.921021
O	2.450160	2.208452	-0.518595
O	2.640404	0.829847	1.233129
O	0.659911	-2.857651	2.340379
O	-1.882388	3.255119	-0.149777
C	4.589159	-0.792585	-0.586850
C	3.227145	-1.333474	-0.832361
C	3.466876	0.175500	-0.921681
C	5.204371	-0.844940	0.789176
C	5.604646	-0.969366	-1.690997
C	2.380685	-1.892313	0.239122
C	2.828937	1.069200	0.061322
C	1.047269	-1.895526	0.168761
C	0.216381	-1.292099	-0.917476
C	0.243732	-2.424148	1.288670
C	-1.193013	-1.874081	-0.826610
C	1.742566	3.181767	0.267889
C	0.274573	2.938671	0.272864
C	-0.490815	1.940438	0.965314
C	-0.630603	3.696670	-0.388522
C	-1.792580	2.177924	0.674504
C	-3.058639	1.532964	1.109313
C	-3.709901	0.607043	0.104552
C	-4.291697	-0.576718	0.553059
C	-3.772630	0.902256	-1.255839
C	-4.906962	-1.452050	-0.331404
C	-4.390209	0.029626	-2.142799
C	-4.955451	-1.152962	-1.686094
H	3.046421	-1.776316	-1.808844
H	3.489183	0.574795	-1.928316
H	5.933208	-0.042164	0.909590
H	4.490602	-0.768004	1.604312
H	5.736080	-1.790534	0.909084
H	6.353480	-0.176222	-1.660043
H	6.123787	-1.923047	-1.581540
H	5.140559	-0.953767	-2.677694
H	2.865070	-2.324620	1.108596
H	0.635635	-1.473905	-1.907438
H	0.173855	-0.207085	-0.781137
H	-1.292755	-2.782303	-1.418281
H	-1.952143	-1.164884	-1.146931
H	2.148688	3.222881	1.278671
H	1.955317	4.134940	-0.213446
H	-0.123990	1.154329	1.606430
H	-0.528019	4.559284	-1.028737
H	-2.844811	0.969541	2.018188
H	-3.773659	2.309854	1.399084
H	-4.255574	-0.821165	1.607703
H	-3.341505	1.817176	-1.640417
H	-5.344629	-2.370017	0.039347
H	-4.427227	0.276970	-3.195939
H	-5.431092	-1.834088	-2.379625

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	1.764135
S1	C16	1.818728
O2	C17	1.437563
O2	C12	1.333293
O3	C12	1.210771
O4	C15	1.211289
O5	C21	1.359358
O5	C20	1.348678
C6	C8	1.519480
C6	C7	1.485907
C6	C10	1.510499
C6	C9	1.508202
C7	H29	1.087331
C7	C11	1.475422
C7	C8	1.530507
C8	H30	1.083166
C8	C12	1.473757
C9	H33	1.091440
C9	H31	1.090941
C9	H32	1.086201
C10	H36	1.090500
C10	H35	1.091327
C10	H34	1.091232
C11	C13	1.335275
C11	H37	1.085128
C13	C15	1.476248
C13	C14	1.494794
C14	C16	1.527531
C14	H39	1.094373
C14	H38	1.090345
C16	H41	1.087127
C16	H40	1.088527
C17	H42	1.090094
C17	C18	1.487993
C17	H43	1.088800
C18	C20	1.353269
C18	C19	1.435888
C19	C21	1.354829
C19	H44	1.078683
C20	H45	1.079121
C21	C22	1.485913
C22	H46	1.090514
C22	H47	1.094888
C22	C23	1.513610
C23	C25	1.393467
C23	C24	1.393175
C24	H48	1.083205
C24	C26	1.388176
C25	H49	1.082057
C25	C27	1.389095
C26	H50	1.082438
C26	C28	1.388161
C27	H51	1.082429
C27	C28	1.388017
C28	H52	1.082198

Solvation input


CPCM Dielectric	-0.04204411Eh
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	-1590.09423407	Eh
Nuclear Repulsion	2843.93416381	Eh
Electronic Energy	-4434.02839787	Eh
One Electron Energy	-7828.47466069	Eh
Two Electron Energy	3394.44626282	Eh
Potential Energy	-3174.30021431	Eh
Kinetic Energy	1584.20598025	Eh
Virial Ratio	2.00371685
Dispersion correction	-0.032080515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.90462	-13.48603	0.41859
y	-1.25274	2.49312	1.24037
z	-10.42224	7.26091	-3.16133
μ [Debye]			8.69716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09423407	Eh
Final Single Point Energy	-1590.12631458
CPCM Dielectric	-0.04204411	Eh
Nuclear Repulsion	2843.93416381	Eh
Dispersion correction	-0.032080515	Eh

Report data

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