Kadethrin_CONF108_gas

Title:	Kadethrin_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460819
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_CONF108_gas
S	-0.004947	1.499359	-3.682957
O	2.304213	1.389287	0.659493
O	1.845818	0.332250	2.582406
O	-1.236186	-0.419930	-2.364957
O	-1.793965	2.448469	-0.618024
C	2.575896	-2.213980	0.961603
C	2.497007	-1.502977	-0.366510
C	3.056179	-0.803093	0.860435
C	1.303231	-2.545477	1.703910
C	3.638229	-3.278363	1.101861
C	1.214857	-1.078615	-0.962609
C	2.326191	0.340480	1.483088
C	1.131313	-0.220574	-1.979524
C	2.261679	0.490194	-2.648887
C	-0.186967	0.127385	-2.562142
C	1.712183	1.812184	-3.184196
C	1.475265	2.504593	1.021267
C	0.080945	2.284142	0.555587
C	-0.845474	1.292458	1.013755
C	-0.558001	2.945769	-0.437940
C	-1.958172	1.433014	0.256593
C	-3.247986	0.691691	0.215303
C	-3.184131	-0.538541	1.079334
C	-3.578324	-0.494081	2.411096
C	-2.682514	-1.731834	0.567439
C	-3.475082	-1.617478	3.219213
C	-2.581913	-2.856760	1.371723
C	-2.976733	-2.802753	2.701134
H	3.252627	-1.775735	-1.098174
H	4.132738	-0.651520	0.851093
H	0.913164	-3.502769	1.353078
H	1.497962	-2.632840	2.772430
H	0.509687	-1.810326	1.588248
H	3.277221	-4.238137	0.728973
H	4.543995	-3.028495	0.546832
H	3.917983	-3.410489	2.148196
H	0.291969	-1.484971	-0.562132
H	2.639787	-0.110743	-3.481665
H	3.091575	0.671745	-1.966171
H	2.275453	2.179710	-4.039656
H	1.721839	2.576298	-2.406830
H	1.518603	2.674216	2.097893
H	1.918126	3.367120	0.523234
H	-0.699699	0.575630	1.804142
H	-0.270513	3.767395	-1.074503
H	-4.066295	1.341378	0.542244
H	-3.466380	0.415631	-0.819380
H	-3.967195	0.429909	2.822690
H	-2.366902	-1.773808	-0.467607
H	-3.785413	-1.565739	4.254619
H	-2.196514	-3.779452	0.957054
H	-2.899340	-3.680728	3.328848

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	1.780918
S1	C16	1.815257
O2	C12	1.333712
O2	C17	1.435947
O3	C12	1.199719
O4	C15	1.199707
O5	C21	1.350210
O5	C20	1.344375
C6	C8	1.493824
C6	C10	1.510343
C6	C9	1.510161
C6	C7	1.508520
C7	C8	1.519179
C7	C11	1.476254
C7	H29	1.086596
C8	H30	1.087217
C8	C12	1.492762
C9	H31	1.091624
C9	H32	1.089627
C9	H33	1.087905
C10	H36	1.091117
C10	H34	1.091118
C10	H35	1.091285
C11	C13	1.333165
C11	H37	1.085002
C13	C14	1.493642
C13	C15	1.482694
C14	C16	1.528450
C14	H39	1.089857
C14	H38	1.094354
C16	H40	1.088191
C16	H41	1.090074
C17	H43	1.090007
C17	H42	1.090767
C17	C18	1.486467
C18	C19	1.432343
C18	C20	1.353920
C19	C21	1.353199
C19	H44	1.076942
C20	H45	1.078393
C21	C22	1.488249
C22	H47	1.092920
C22	H46	1.094812
C22	C23	1.504692
C23	C25	1.391979
C23	C24	1.389588
C24	C26	1.387708
C24	H48	1.083692
C25	C27	1.386525
C25	H49	1.082909
C26	C28	1.386230
C26	H50	1.082150
C27	C28	1.387852
C27	H51	1.082517
C28	H52	1.082060

Total SCF energy

	Value	Units
Total Energy	-1590.07448824	Eh
Nuclear Repulsion	2945.41960814	Eh
Electronic Energy	-4535.49409637	Eh
One Electron Energy	-8031.02598569	Eh
Two Electron Energy	3495.53188932	Eh
Potential Energy	-3174.35558481	Eh
Kinetic Energy	1584.28109657	Eh
Virial Ratio	2.00365680
Dispersion correction	-0.035792901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.75491	-9.09698	1.65794
y	-14.43761	14.57256	0.13496
z	10.02857	-10.15513	-0.12656
μ [Debye]			4.24030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07448824	Eh
Final Single Point Energy	-1590.11028114
Nuclear Repulsion	2945.41960814	Eh
Dispersion correction	-0.035792901	Eh

Report data

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