Kadethrin_CONF89_gas

Title:	Kadethrin_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411495
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_gas
S	-1.561120	-2.505431	1.258387
O	2.477220	2.455935	-0.500982
O	2.859484	1.121118	1.253881
O	0.631569	-2.274251	2.706278
O	-1.854693	3.217900	0.154084
C	4.383244	-0.715488	-0.711310
C	2.944430	-1.105525	-0.785328
C	3.354332	0.363265	-0.958557
C	5.146615	-0.799444	0.588046
C	5.234595	-1.064547	-1.910878
C	2.165589	-1.536533	0.389556
C	2.899332	1.324794	0.068886
C	0.848053	-1.747140	0.367479
C	-0.098257	-1.526076	-0.767527
C	0.156306	-2.177125	1.611416
C	-1.321579	-2.411865	-0.538909
C	1.793821	3.395263	0.337377
C	0.343957	3.070286	0.420920
C	-0.277293	1.918236	1.004644
C	-0.671735	3.812319	-0.078168
C	-1.608905	2.057251	0.804528
C	-2.764399	1.195449	1.152334
C	-3.414499	0.451302	0.005069
C	-4.355870	-0.531499	0.306990
C	-3.118414	0.693085	-1.331108
C	-4.986531	-1.249881	-0.694633
C	-3.748857	-0.027272	-2.339047
C	-4.684639	-0.999554	-2.026994
H	2.622136	-1.557337	-1.719410
H	3.297623	0.740038	-1.972980
H	6.008866	-0.131886	0.556480
H	4.562478	-0.532385	1.462837
H	5.523312	-1.814574	0.724915
H	6.084254	-0.385797	-1.996765
H	5.625904	-2.078792	-1.818494
H	4.672790	-1.011760	-2.844356
H	2.685616	-1.705806	1.324853
H	0.348903	-1.735637	-1.740736
H	-0.410025	-0.476746	-0.778928
H	-1.160609	-3.419053	-0.923417
H	-2.218409	-2.003696	-0.998585
H	2.253447	3.428039	1.325846
H	1.939114	4.365142	-0.137595
H	0.209671	1.102310	1.514200
H	-0.696385	4.756649	-0.598246
H	-2.416158	0.461435	1.882430
H	-3.527782	1.792460	1.662054
H	-4.589153	-0.743384	1.343749
H	-2.393455	1.447577	-1.604393
H	-5.711388	-2.010280	-0.434932
H	-3.504533	0.178134	-3.373196
H	-5.174894	-1.559405	-2.812444

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	1.783807
S1	C16	1.815601
O2	C17	1.432556
O2	C12	1.335069
O3	C12	1.203032
O4	C15	1.197510
O5	C21	1.352995
O5	C20	1.344122
C6	C8	1.511125
C6	C7	1.492579
C6	C10	1.511821
C6	C9	1.509341
C7	H29	1.086516
C7	C11	1.474013
C7	C8	1.534722
C8	H30	1.083618
C8	C12	1.478919
C9	H33	1.091386
C9	H31	1.090920
C9	H32	1.085263
C10	H36	1.090776
C10	H35	1.091032
C10	H34	1.090871
C11	C13	1.334445
C11	H37	1.083449
C13	C15	1.486869
C13	C14	1.494192
C14	H39	1.094725
C14	C16	1.527549
C14	H38	1.091331
C16	H40	1.090039
C16	H41	1.087294
C17	H42	1.090597
C17	C18	1.488185
C17	H43	1.089667
C18	C19	1.433145
C18	C20	1.353267
C19	H44	1.078201
C19	C21	1.353722
C20	H45	1.078354
C21	C22	1.482848
C22	H46	1.092286
C22	H47	1.094984
C22	C23	1.514134
C23	C25	1.389782
C23	C24	1.393999
C24	C26	1.384577
C24	H48	1.083598
C25	C27	1.390077
C25	H49	1.081438
C26	H50	1.082159
C26	C28	1.388880
C27	H51	1.082289
C27	C28	1.385062
C28	H52	1.081996

Total SCF energy

	Value	Units
Total Energy	-1590.07933159	Eh
Nuclear Repulsion	2858.90575179	Eh
Electronic Energy	-4448.98508339	Eh
One Electron Energy	-7857.50966511	Eh
Two Electron Energy	3408.52458172	Eh
Potential Energy	-3174.35557928	Eh
Kinetic Energy	1584.27624768	Eh
Virial Ratio	2.00366292
Dispersion correction	-0.032612972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.78546	-12.60199	0.18346
y	-3.58758	4.06682	0.47923
z	-12.62367	10.57774	-2.04592
μ [Debye]			5.36141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07933159	Eh
Final Single Point Energy	-1590.11194457
Nuclear Repulsion	2858.90575179	Eh
Dispersion correction	-0.032612972	Eh

Report data

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