Kadethrin_CONF18_gas

Title:	Kadethrin_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460843
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_CONF18_gas
S	-1.841029	-3.020278	0.619578
O	2.574780	2.564287	-0.573193
O	3.049467	1.322848	1.224971
O	-0.435120	-1.362680	2.097183
O	-1.710304	3.286471	0.176737
C	4.075603	-0.852472	-0.681640
C	2.593540	-0.918071	-0.946500
C	3.345474	0.423153	-0.979653
C	4.634842	-1.178349	0.682670
C	4.960522	-1.352514	-1.801644
C	1.601443	-1.178707	0.099047
C	3.000105	1.454514	0.030044
C	0.458402	-1.845564	-0.082226
C	-0.047637	-2.496744	-1.329968
C	-0.504364	-1.938007	1.044014
C	-1.067000	-3.567080	-0.927354
C	1.935772	3.555787	0.246362
C	0.495187	3.229744	0.424987
C	-0.086432	2.145462	1.159187
C	-0.548380	3.876835	-0.146570
C	-1.422770	2.224401	0.964410
C	-2.539545	1.344310	1.381066
C	-3.107096	0.477590	0.275997
C	-2.471344	0.315803	-0.948812
C	-4.293927	-0.213908	0.501704
C	-3.016301	-0.507083	-1.925577
C	-4.829697	-1.049798	-0.463020
C	-4.192297	-1.198557	-1.686526
H	2.315049	-1.269341	-1.934143
H	3.472829	0.824673	-1.978579
H	3.999587	-0.881555	1.509278
H	4.802427	-2.254241	0.752463
H	5.597578	-0.684289	0.820674
H	5.090222	-2.433874	-1.736282
H	4.548112	-1.126381	-2.786132
H	5.949241	-0.894271	-1.744609
H	1.786566	-0.781427	1.089779
H	0.750927	-2.946929	-1.921156
H	-0.539263	-1.751815	-1.959593
H	-0.585134	-4.530832	-0.764055
H	-1.840923	-3.692954	-1.681934
H	2.451591	3.648890	1.202431
H	2.052259	4.492818	-0.297163
H	0.418162	1.397470	1.747625
H	-0.605058	4.747830	-0.780112
H	-2.168187	0.697551	2.178933
H	-3.346790	1.939621	1.818481
H	-1.541362	0.832203	-1.151114
H	-4.803345	-0.101481	1.451900
H	-2.519080	-0.599482	-2.883581
H	-5.749094	-1.583672	-0.260981
H	-4.615556	-1.839673	-2.448861

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	1.814142
S1	C15	1.771477
O2	C12	1.332814
O2	C17	1.436340
O3	C12	1.203172
O4	C15	1.202065
O5	C21	1.353180
O5	C20	1.342805
C6	C8	1.499706
C6	C7	1.506972
C6	C9	1.510062
C6	C10	1.512459
C7	C11	1.464703
C7	H29	1.084614
C7	C8	1.537981
C8	C12	1.484073
C8	H30	1.084108
C9	H31	1.083936
C9	H32	1.091100
C9	H33	1.090872
C10	H36	1.091240
C10	H34	1.091070
C10	H35	1.091070
C11	C13	1.335702
C11	H37	1.083352
C13	C14	1.495651
C13	C15	1.484547
C14	H38	1.090814
C14	C16	1.531933
C14	H39	1.092265
C16	H40	1.089807
C16	H41	1.088206
C17	C18	1.487782
C17	H43	1.089503
C17	H42	1.090324
C18	C20	1.354414
C18	C19	1.432829
C19	C21	1.352763
C19	H44	1.077203
C20	H45	1.078527
C21	C22	1.481671
C22	H46	1.092152
C22	H47	1.094245
C22	C23	1.514759
C23	C25	1.392006
C23	C24	1.389429
C24	H48	1.082803
C24	C26	1.388593
C25	H49	1.083983
C25	C27	1.384360
C26	H50	1.083300
C26	C28	1.385008
C27	H51	1.082189
C27	C28	1.387579
C28	H52	1.082281

Total SCF energy

	Value	Units
Total Energy	-1590.07872006	Eh
Nuclear Repulsion	2884.61107777	Eh
Electronic Energy	-4474.68979782	Eh
One Electron Energy	-7909.49405950	Eh
Two Electron Energy	3434.80426168	Eh
Potential Energy	-3174.35250001	Eh
Kinetic Energy	1584.27377995	Eh
Virial Ratio	2.00366410
Dispersion correction	-0.033185624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.13988	-13.53819	0.60169
y	-7.86358	7.48737	-0.37621
z	-10.63181	8.79683	-1.83498
μ [Debye]			5.00076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07872006	Eh
Final Single Point Energy	-1590.11190568
Nuclear Repulsion	2884.61107777	Eh
Dispersion correction	-0.033185624	Eh

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