Kadethrin_CONF86_gas

Title:	Kadethrin_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460866
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_CONF86_gas
S	-1.188137	-2.744804	1.854065
O	2.236405	2.428579	-0.622468
O	2.719953	1.017001	1.044780
O	1.321777	-3.079827	2.593144
O	-1.542903	1.891408	1.428256
C	4.163624	-0.646523	-1.163675
C	2.771311	-1.165031	-1.020303
C	3.013277	0.333052	-1.227315
C	5.112189	-0.657167	0.009501
C	4.854318	-0.911169	-2.481231
C	2.255041	-1.706236	0.251215
C	2.665077	1.262116	-0.131715
C	0.979414	-2.035074	0.455253
C	-0.176461	-1.847484	-0.474239
C	0.586599	-2.663868	1.743283
C	-1.437516	-1.710809	0.381087
C	1.631551	3.331970	0.311335
C	0.225956	2.925026	0.581037
C	-0.924583	3.235128	-0.211164
C	-0.220528	2.102133	1.559849
C	-1.968282	2.579363	0.347074
C	-3.391988	2.430863	-0.047177
C	-3.685455	1.104914	-0.715613
C	-2.981564	0.723080	-1.854976
C	-4.670191	0.257216	-0.225915
C	-3.270011	-0.468414	-2.499800
C	-4.961648	-0.939511	-0.868013
C	-4.266282	-1.303379	-2.010174
H	2.350678	-1.640505	-1.901883
H	2.774621	0.708805	-2.215462
H	5.907159	0.073452	-0.147345
H	4.640580	-0.424834	0.959547
H	5.581467	-1.638703	0.095014
H	4.154136	-0.921208	-3.317554
H	5.607843	-0.149502	-2.687773
H	5.356236	-1.879905	-2.460079
H	2.956030	-1.889104	1.057171
H	-0.273775	-2.718112	-1.130462
H	-0.059123	-0.969022	-1.110870
H	-2.330531	-2.038844	-0.144772
H	-1.592228	-0.680513	0.694255
H	2.217438	3.389864	1.228757
H	1.667227	4.304910	-0.176823
H	-0.960892	3.866536	-1.085061
H	0.276818	1.602685	2.374902
H	-4.041842	2.558081	0.822190
H	-3.636342	3.245007	-0.733692
H	-2.198626	1.365881	-2.240270
H	-5.219537	0.533673	0.666075
H	-2.717933	-0.746404	-3.388366
H	-5.733355	-1.586816	-0.472495
H	-4.494852	-2.233373	-2.513864

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	1.816865
S1	C15	1.780031
O2	C12	1.336127
O2	C17	1.433161
O3	C12	1.203010
O4	C15	1.198237
O5	C21	1.350253
O5	C20	1.345510
C6	C8	1.512255
C6	C10	1.510976
C6	C7	1.492629
C6	C9	1.508718
C7	H29	1.086366
C7	C11	1.475193
C7	C8	1.531553
C8	C12	1.478087
C8	H30	1.083781
C9	H33	1.091305
C9	H32	1.085809
C9	H31	1.091046
C10	H36	1.091246
C10	H34	1.090776
C10	H35	1.091144
C11	H37	1.083693
C11	C13	1.333038
C13	C15	1.486172
C13	C14	1.495056
C14	C16	1.529877
C14	H39	1.091221
C14	H38	1.094574
C16	H40	1.087019
C16	H41	1.087897
C17	C18	1.487965
C17	H42	1.090082
C17	H43	1.089120
C18	C20	1.354464
C18	C19	1.430904
C19	H44	1.078745
C19	C21	1.353132
C20	H45	1.077549
C21	C22	1.484731
C22	H46	1.092837
C22	C23	1.513628
C22	H47	1.092631
C23	C25	1.388561
C23	C24	1.392626
C24	H48	1.083806
C24	C26	1.385156
C25	H49	1.083446
C25	C27	1.389026
C26	H50	1.082413
C26	C28	1.389049
C27	H51	1.082114
C27	C28	1.385809
C28	H52	1.082052

Total SCF energy

	Value	Units
Total Energy	-1590.07864695	Eh
Nuclear Repulsion	2832.17176465	Eh
Electronic Energy	-4422.25041160	Eh
One Electron Energy	-7804.01109160	Eh
Two Electron Energy	3381.76068001	Eh
Potential Energy	-3174.36156491	Eh
Kinetic Energy	1584.28291797	Eh
Virial Ratio	2.00365827
Dispersion correction	-0.030894260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.49919	-9.94427	-0.44508
y	2.05213	-0.73115	1.32098
z	-16.76930	14.53157	-2.23773
μ [Debye]			6.70116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07864695	Eh
Final Single Point Energy	-1590.10954121
Nuclear Repulsion	2832.17176465	Eh
Dispersion correction	-0.030894260	Eh

Report data

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