Kadethrin_CONF2_gas

Title:	Kadethrin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418334
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_CONF2_gas
S	-1.502259	-2.088338	1.006930
O	2.460133	1.136282	0.580087
O	2.625532	2.276086	-1.334496
O	0.620857	-2.456124	2.529422
O	-1.555904	2.883765	-0.161871
C	4.587950	-0.722423	-0.613655
C	3.240618	-1.344634	-0.772891
C	3.481200	0.080439	-1.266974
C	5.118479	-0.366854	0.753608
C	5.672636	-1.194450	-1.554802
C	2.348066	-1.642810	0.365341
C	2.820321	1.277004	-0.692821
C	1.045960	-1.889537	0.230953
C	0.238698	-1.848472	-1.025956
C	0.223771	-2.191612	1.428789
C	-1.172261	-1.402737	-0.643079
C	1.776507	2.232684	1.198066
C	0.335089	2.295779	0.833312
C	-0.757636	1.623552	1.469117
C	-0.221073	3.038444	-0.153218
C	-1.882678	2.021696	0.828572
C	-3.324559	1.701302	1.012875
C	-3.871466	0.703805	0.016478
C	-4.360859	-0.522560	0.451150
C	-3.895907	0.985974	-1.347245
C	-4.855838	-1.453807	-0.451544
C	-4.387887	0.057642	-2.251500
C	-4.867903	-1.167170	-1.807396
H	3.145801	-2.052759	-1.592087
H	3.574298	0.184553	-2.341675
H	5.639508	-1.226556	1.178673
H	5.840212	0.447973	0.677596
H	4.353224	-0.061953	1.460860
H	5.276878	-1.457368	-2.536576
H	6.429532	-0.421949	-1.698964
H	6.169888	-2.078554	-1.152095
H	2.773447	-1.684523	1.361986
H	0.201758	-2.845108	-1.477083
H	0.662802	-1.169676	-1.767598
H	-1.932856	-1.756467	-1.335727
H	-1.237731	-0.317630	-0.586988
H	1.887287	2.053257	2.266559
H	2.279311	3.170424	0.957960
H	-0.707336	0.935122	2.297783
H	0.203555	3.695165	-0.894179
H	-3.451176	1.308727	2.022486
H	-3.908753	2.625583	0.967199
H	-4.348482	-0.758649	1.507940
H	-3.526866	1.937408	-1.708891
H	-5.227545	-2.404032	-0.091385
H	-4.399989	0.292942	-3.307829
H	-5.253494	-1.890071	-2.514267

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	1.779834
S1	C16	1.816997
O2	C12	1.330351
O2	C17	1.432250
O3	C12	1.203268
O4	C15	1.199599
O5	C21	1.353115
O5	C20	1.343791
C6	C7	1.492584
C6	C10	1.511658
C6	C9	1.509072
C6	C8	1.515358
C7	H29	1.086974
C7	C11	1.476865
C7	C8	1.527361
C8	H30	1.083739
C8	C12	1.482626
C9	H33	1.085719
C9	H32	1.091155
C9	H31	1.091439
C10	H35	1.091069
C10	H34	1.090702
C10	H36	1.091363
C11	H37	1.084431
C11	C13	1.332071
C13	C14	1.494382
C13	C15	1.483932
C14	H39	1.091174
C14	C16	1.528424
C14	H38	1.094607
C16	H41	1.088526
C16	H40	1.087838
C17	H42	1.089102
C17	C18	1.488191
C17	H43	1.090788
C18	C19	1.431847
C18	C20	1.354293
C19	C21	1.354450
C19	H44	1.078496
C20	H45	1.077318
C21	C22	1.488503
C22	H47	1.094378
C22	H46	1.090624
C22	C23	1.512255
C23	C25	1.392823
C23	C24	1.390114
C24	H48	1.082911
C24	C26	1.388194
C25	H49	1.082685
C25	C27	1.386190
C26	H50	1.082039
C26	C28	1.385872
C27	H51	1.082286
C27	C28	1.388455
C28	H52	1.082097

Total SCF energy

	Value	Units
Total Energy	-1590.07654882	Eh
Nuclear Repulsion	2873.97827362	Eh
Electronic Energy	-4464.05482244	Eh
One Electron Energy	-7887.66286035	Eh
Two Electron Energy	3423.60803791	Eh
Potential Energy	-3174.36673349	Eh
Kinetic Energy	1584.29018467	Eh
Virial Ratio	2.00365234
Dispersion correction	-0.033243492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.64002	-13.32993	0.31010
y	-2.81459	2.89633	0.08174
z	-7.89817	7.00862	-0.88955
μ [Debye]			2.40349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07654882	Eh
Final Single Point Energy	-1590.10979231
Nuclear Repulsion	2873.97827362	Eh
Dispersion correction	-0.033243492	Eh

Report data

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