Kadethrin_CONF71_gas

Title:	Kadethrin_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460861
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_CONF71_gas
S	-1.113396	-2.594691	1.697748
O	2.277239	2.296991	-0.378661
O	2.409073	0.649509	1.134719
O	1.113882	-4.010035	1.606971
O	-1.872693	2.397515	1.270594
C	4.268212	-0.642734	-1.070379
C	2.915078	-1.243795	-1.229253
C	3.054829	0.268164	-1.147325
C	5.007640	-0.813830	0.233321
C	5.174036	-0.618760	-2.278484
C	2.299204	-2.086477	-0.179448
C	2.556046	1.044032	0.009693
C	1.009097	-2.098530	0.145721
C	-0.090933	-1.226989	-0.362539
C	0.524964	-3.058580	1.179029
C	-1.048583	-1.013754	0.805078
C	1.641464	3.154976	0.568234
C	0.174987	2.912360	0.591296
C	-0.728929	3.027576	-0.512880
C	-0.583839	2.521469	1.640066
C	-1.954749	2.700666	-0.042002
C	-3.282180	2.560171	-0.697020
C	-3.669156	1.110057	-0.866451
C	-4.500617	0.480933	0.051960
C	-3.148604	0.365250	-1.920118
C	-4.802842	-0.867985	-0.075284
C	-3.451914	-0.980806	-2.053176
C	-4.276907	-1.603414	-1.126608
H	2.668057	-1.577822	-2.235017
H	2.940766	0.790130	-2.090293
H	5.711976	0.005998	0.383144
H	4.353086	-0.850290	1.100197
H	5.584954	-1.740031	0.209502
H	5.888007	0.204158	-2.217856
H	5.742279	-1.547931	-2.349092
H	4.613972	-0.504666	-3.207579
H	2.950781	-2.792601	0.326486
H	-0.623452	-1.733748	-1.173390
H	0.258597	-0.272090	-0.754912
H	-2.049254	-0.742776	0.481459
H	-0.669890	-0.243625	1.474922
H	2.075229	3.037594	1.562507
H	1.862119	4.164062	0.219022
H	-0.488381	3.313237	-1.524510
H	-0.345768	2.301281	2.668120
H	-4.046027	3.088156	-0.120221
H	-3.232709	3.052496	-1.669881
H	-4.908679	1.047396	0.880094
H	-2.492002	0.841802	-2.639050
H	-5.444792	-1.346465	0.652360
H	-3.041557	-1.546455	-2.879724
H	-4.506632	-2.655971	-1.223007

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	1.816706
S1	C15	1.780024
O2	C12	1.341066
O2	C17	1.427220
O3	C12	1.201221
O4	C15	1.198009
O5	C20	1.346484
O5	C21	1.349645
C6	C10	1.510169
C6	C7	1.489123
C6	C9	1.508530
C6	C8	1.519195
C7	C11	1.480373
C7	H29	1.088189
C7	C8	1.520613
C8	C12	1.479678
C8	H30	1.083812
C9	H33	1.091653
C9	H32	1.086851
C9	H31	1.091171
C10	H34	1.091157
C10	H36	1.090828
C10	H35	1.091441
C11	C13	1.330510
C11	H37	1.085879
C13	C15	1.491243
C13	C14	1.492641
C14	C16	1.525088
C14	H38	1.094468
C14	H39	1.089936
C16	H41	1.088668
C16	H40	1.086048
C17	C18	1.486590
C17	H42	1.091105
C17	H43	1.090363
C18	C20	1.352232
C18	C19	1.431623
C19	H44	1.078360
C19	C21	1.353230
C20	H45	1.077987
C21	C22	1.486896
C22	H46	1.093127
C22	H47	1.091462
C22	C23	1.510393
C23	C24	1.389461
C23	C25	1.391376
C24	H48	1.083144
C24	C26	1.388204
C25	C27	1.386206
C25	H49	1.084016
C26	H50	1.081901
C26	C28	1.386631
C27	C28	1.388086
C27	H51	1.082374
C28	H52	1.081639

Total SCF energy

	Value	Units
Total Energy	-1590.07764632	Eh
Nuclear Repulsion	2853.90746809	Eh
Electronic Energy	-4443.98511441	Eh
One Electron Energy	-7847.51064496	Eh
Two Electron Energy	3403.52553055	Eh
Potential Energy	-3174.36203538	Eh
Kinetic Energy	1584.28438906	Eh
Virial Ratio	2.00365670
Dispersion correction	-0.032659628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.81261	-11.94018	-0.12757
y	4.73516	-2.81616	1.91900
z	-13.14606	11.48216	-1.66390
μ [Debye]			6.46406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07764632	Eh
Final Single Point Energy	-1590.11030595
Nuclear Repulsion	2853.90746809	Eh
Dispersion correction	-0.032659628	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License