Kadethrin_CONF5_water

Title:	Kadethrin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460936
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_CONF5_water
S	-1.508888	-2.062479	1.125671
O	2.575545	1.230269	0.548437
O	2.500268	2.361006	-1.376080
O	0.646334	-1.945159	2.621144
O	-1.694738	1.544761	1.680094
C	4.495681	-0.700315	-0.836021
C	3.114531	-1.247836	-0.907140
C	3.386313	0.176603	-1.393256
C	5.149572	-0.413414	0.492702
C	5.478135	-1.193745	-1.872215
C	2.296434	-1.517438	0.292047
C	2.791062	1.363076	-0.749701
C	0.964020	-1.587979	0.261175
C	0.078626	-1.316002	-0.910788
C	0.203998	-1.867043	1.495739
C	-1.249035	-2.030263	-0.674349
C	1.861683	2.258253	1.258276
C	0.389566	2.084671	1.141580
C	-0.486082	2.467806	0.071376
C	-0.407518	1.521920	2.080370
C	-1.737832	2.118601	0.451610
C	-3.068887	2.273388	-0.192029
C	-3.684060	0.974592	-0.658728
C	-4.259586	0.089067	0.249689
C	-3.697580	0.646237	-2.011683
C	-4.835816	-1.096395	-0.184790
C	-4.281377	-0.535405	-2.451055
C	-4.851534	-1.411742	-1.537592
H	2.904909	-1.923851	-1.732498
H	3.402745	0.289702	-2.470661
H	5.652877	-1.314593	0.847813
H	5.908752	0.362237	0.381549
H	4.465647	-0.095443	1.274542
H	5.963612	-2.108689	-1.528059
H	4.991469	-1.412801	-2.823257
H	6.256984	-0.452052	-2.056119
H	2.807986	-1.692191	1.233115
H	0.519720	-1.640115	-1.853548
H	-0.094004	-0.237283	-0.987026
H	-1.224428	-3.055956	-1.039049
H	-2.084337	-1.515469	-1.141202
H	2.171632	2.139250	2.294714
H	2.181394	3.245252	0.924217
H	-0.220459	2.954203	-0.853535
H	-0.202653	1.101987	3.053159
H	-3.751343	2.770594	0.503503
H	-2.945262	2.945924	-1.041356
H	-4.268085	0.329528	1.305678
H	-3.257527	1.327130	-2.730742
H	-5.279128	-1.772462	0.534990
H	-4.289692	-0.770321	-3.507642
H	-5.306996	-2.333065	-1.876748

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	1.763271
S1	C16	1.818965
O2	C17	1.438826
O2	C12	1.322591
O3	C12	1.213580
O4	C15	1.211734
O5	C20	1.348213
O5	C21	1.356585
C6	C7	1.487418
C6	C10	1.510757
C6	C9	1.508440
C6	C8	1.519932
C7	H29	1.087269
C7	C11	1.476488
C7	C8	1.529445
C8	H30	1.083450
C8	C12	1.475197
C9	H32	1.091029
C9	H33	1.086339
C9	H31	1.091578
C10	H36	1.091116
C10	H35	1.090555
C10	H34	1.091446
C11	H37	1.085280
C11	C13	1.334637
C13	C15	1.476367
C13	C14	1.493784
C14	H39	1.095102
C14	C16	1.526026
C14	H38	1.090142
C16	H41	1.086597
C16	H40	1.088879
C17	H42	1.088317
C17	C18	1.486902
C17	H43	1.089944
C18	C19	1.434883
C18	C20	1.354016
C19	C21	1.354031
C19	H44	1.078238
C20	H45	1.079181
C21	C22	1.486586
C22	H47	1.090387
C22	C23	1.510999
C22	H46	1.093949
C23	C25	1.392296
C23	C24	1.393056
C24	H48	1.083054
C24	C26	1.387852
C25	H49	1.083655
C25	C27	1.389296
C26	H50	1.082440
C26	C28	1.389159
C27	C28	1.388330
C27	H51	1.082419
C28	H52	1.082270

Solvation input


CPCM Dielectric	-0.04102780Eh
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	-1590.09353160	Eh
Nuclear Repulsion	2899.84936791	Eh
Electronic Energy	-4489.94289950	Eh
One Electron Energy	-7940.33156909	Eh
Two Electron Energy	3450.38866958	Eh
Potential Energy	-3174.32083529	Eh
Kinetic Energy	1584.22730370	Eh
Virial Ratio	2.00370290
Dispersion correction	-0.034157009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39447	-13.03289	0.36158
y	-2.27563	1.93459	-0.34104
z	-12.40116	10.47672	-1.92444
μ [Debye]			5.05206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0935316	Eh
Final Single Point Energy	-1590.12768861
CPCM Dielectric	-0.0410278	Eh
Nuclear Repulsion	2899.84936791	Eh
Dispersion correction	-0.034157009	Eh

Report data

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