Kadethrin_CONF61_water

Title:	Kadethrin_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460940
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_CONF61_water
S	-1.350318	-2.601444	0.090229
O	2.525206	2.291648	0.222868
O	2.026331	0.428359	1.355707
O	0.704957	-4.146181	0.632835
O	-1.475339	2.458357	-1.021634
C	4.649158	-0.616201	-0.085828
C	3.480193	-1.120548	-0.854388
C	3.554049	0.357246	-0.498137
C	4.818859	-1.006928	1.360391
C	5.959097	-0.452686	-0.816773
C	2.508223	-2.067184	-0.265538
C	2.628009	0.979671	0.463393
C	1.194417	-2.072192	-0.496846
C	0.383843	-1.109596	-1.300752
C	0.340739	-3.102230	0.139147
C	-0.958671	-0.956967	-0.589627
C	1.554819	3.030705	0.965550
C	0.190059	2.830224	0.399560
C	-1.054487	2.931403	1.099138
C	-0.129430	2.544378	-0.883811
C	-2.030721	2.699534	0.189643
C	-3.508817	2.598938	0.293900
C	-3.968647	1.171786	0.117248
C	-3.895105	0.278657	1.183350
C	-4.410790	0.709431	-1.117485
C	-4.255785	-1.050178	1.019240
C	-4.772119	-0.622229	-1.285548
C	-4.693236	-1.505760	-0.218796
H	3.646931	-1.289382	-1.915658
H	3.818388	1.007685	-1.323045
H	5.366006	-0.234087	1.902387
H	3.883179	-1.182348	1.885629
H	5.403307	-1.926400	1.421901
H	5.811357	-0.174307	-1.860781
H	6.573545	0.317408	-0.347686
H	6.523984	-1.386496	-0.797249
H	2.917562	-2.843685	0.374438
H	0.221065	-1.516418	-2.302853
H	0.867378	-0.141206	-1.423945
H	-1.758563	-0.655382	-1.261574
H	-0.897082	-0.245067	0.232913
H	1.581088	2.771190	2.025050
H	1.867392	4.071689	0.879164
H	-1.196917	3.142587	2.147378
H	0.457496	2.383660	-1.774092
H	-3.801639	2.973676	1.275475
H	-3.985357	3.242301	-0.450030
H	-3.547227	0.627440	2.148862
H	-4.474328	1.393957	-1.954937
H	-4.192859	-1.732371	1.856755
H	-5.113392	-0.969007	-2.252394
H	-4.970732	-2.543565	-0.348581

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	1.764328
S1	C16	1.822058
O2	C12	1.337798
O2	C17	1.428087
O3	C12	1.209209
O4	C15	1.210874
O5	C21	1.354181
O5	C20	1.355679
C6	C9	1.507652
C6	C10	1.508959
C6	C7	1.487121
C6	C8	1.522124
C7	H29	1.087474
C7	C11	1.479050
C7	C8	1.521921
C8	H30	1.083245
C8	C12	1.472923
C9	H31	1.091060
C9	H32	1.087265
C9	H33	1.091234
C10	H36	1.091549
C10	H35	1.091162
C10	H34	1.090539
C11	C13	1.334022
C11	H37	1.086316
C13	C14	1.493280
C13	C15	1.481294
C14	H39	1.089386
C14	C16	1.526872
C14	H38	1.093713
C16	H40	1.087333
C16	H41	1.089572
C17	H43	1.090327
C17	H42	1.091136
C17	C18	1.491009
C18	C19	1.431273
C18	C20	1.353079
C19	C21	1.354244
C19	H44	1.078746
C20	H45	1.078384
C21	C22	1.485179
C22	H46	1.090717
C22	C23	1.509772
C22	H47	1.092904
C23	C25	1.390622
C23	C24	1.392717
C24	H48	1.083920
C24	C26	1.386660
C25	H49	1.083485
C25	C27	1.390008
C26	C28	1.389839
C26	H50	1.082025
C27	C28	1.387375
C27	H51	1.082365
C28	H52	1.082076

Solvation input


CPCM Dielectric	-0.04425460Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1590.09537425	Eh
Nuclear Repulsion	2850.47578792	Eh
Electronic Energy	-4440.57116216	Eh
One Electron Energy	-7841.70850864	Eh
Two Electron Energy	3401.13734648	Eh
Potential Energy	-3174.30826015	Eh
Kinetic Energy	1584.21288590	Eh
Virial Ratio	2.00371319
Dispersion correction	-0.032673523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.98048	-13.11264	0.86783
y	5.34050	-2.25005	3.09045
z	-2.06489	0.55605	-1.50884
μ [Debye]			9.01555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09537425	Eh
Final Single Point Energy	-1590.12804777
CPCM Dielectric	-0.0442546	Eh
Nuclear Repulsion	2850.47578792	Eh
Dispersion correction	-0.032673523	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License