Kadethrin_CONF115_water

Title:	Kadethrin_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460882
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_CONF115_water
S	-1.104139	-2.341389	-1.996217
O	2.444990	2.232437	0.007335
O	1.689654	0.740450	1.488637
O	-0.343116	-3.245684	0.349750
O	-1.508446	2.424532	-1.955216
C	4.357973	-0.770781	1.069579
C	3.487918	-1.199792	-0.060522
C	3.680501	0.293991	0.232824
C	3.961806	-1.041995	2.499577
C	5.849827	-0.871966	0.851967
C	2.168374	-1.828713	0.133089
C	2.512252	1.079555	0.668256
C	1.253214	-1.888216	-0.839107
C	1.375910	-1.318973	-2.215821
C	-0.029262	-2.583826	-0.613384
C	-0.032758	-1.086524	-2.761813
C	1.323016	3.100100	0.259770
C	0.075873	2.641810	-0.412236
C	-0.964505	1.795734	0.099217
C	-0.315587	2.987840	-1.660473
C	-1.900077	1.698842	-0.873856
C	-3.190410	0.965415	-0.985735
C	-3.697529	0.534024	0.363166
C	-3.416733	-0.733116	0.862977
C	-4.437333	1.415763	1.146819
C	-3.868539	-1.114932	2.119615
C	-4.891508	1.037546	2.401466
C	-4.607814	-0.230789	2.892260
H	3.991702	-1.503720	-0.973848
H	4.323412	0.808207	-0.470970
H	4.396772	-0.292905	3.161670
H	2.891365	-1.056715	2.677071
H	4.356951	-2.013169	2.800525
H	6.205190	-1.870177	1.112503
H	6.126030	-0.680213	-0.185273
H	6.381569	-0.154119	1.478403
H	1.944512	-2.280609	1.093418
H	1.909861	-2.021871	-2.860999
H	1.935212	-0.382763	-2.222699
H	-0.079629	-1.192276	-3.842827
H	-0.408632	-0.100929	-2.493163
H	1.173744	3.220994	1.333314
H	1.636581	4.061136	-0.144020
H	-1.011422	1.336234	1.072675
H	0.125515	3.617229	-2.417719
H	-3.929218	1.606461	-1.473623
H	-3.063375	0.092930	-1.634565
H	-2.842841	-1.429861	0.263611
H	-4.662601	2.405852	0.768327
H	-3.643800	-2.105503	2.493078
H	-5.470192	1.732862	2.995461
H	-4.963526	-0.527337	3.870048

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	1.818978
S1	C15	1.768153
O2	C17	1.440621
O2	C12	1.330593
O3	C12	1.210242
O4	C15	1.210036
O5	C20	1.351703
O5	C21	1.359905
C6	C8	1.514221
C6	C10	1.511033
C6	C9	1.508443
C6	C7	1.489354
C7	C11	1.474525
C7	H29	1.086432
C7	C8	1.534447
C8	H30	1.083088
C8	C12	1.473607
C9	H33	1.090820
C9	H32	1.085157
C9	H31	1.090274
C10	H34	1.091140
C10	H36	1.091089
C10	H35	1.090378
C11	C13	1.336497
C11	H37	1.084692
C13	C14	1.494802
C13	C15	1.476336
C14	H38	1.093354
C14	H39	1.090576
C14	C16	1.528557
C16	H40	1.087185
C16	H41	1.088509
C17	H42	1.090594
C17	H43	1.088558
C17	C18	1.488955
C18	C19	1.435206
C18	C20	1.353172
C19	H44	1.077479
C19	C21	1.353349
C20	H45	1.078945
C21	C22	1.488419
C22	C23	1.504261
C22	H46	1.093075
C22	H47	1.094691
C23	C25	1.392439
C23	C24	1.390792
C24	H48	1.083534
C24	C26	1.388903
C25	H49	1.083641
C25	C27	1.386889
C26	H50	1.082226
C26	C28	1.387522
C27	H51	1.082206
C27	C28	1.389257
C28	H52	1.081915

Solvation input


CPCM Dielectric	-0.04356114Eh
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	-1590.09526107	Eh
Nuclear Repulsion	2835.16736329	Eh
Electronic Energy	-4425.26262437	Eh
One Electron Energy	-7811.60533894	Eh
Two Electron Energy	3386.34271458	Eh
Potential Energy	-3174.30544868	Eh
Kinetic Energy	1584.21018761	Eh
Virial Ratio	2.00371483
Dispersion correction	-0.030631687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.15239	-13.84579	2.30661
y	1.56127	0.36174	1.92301
z	5.89655	-7.81857	-1.92202
μ [Debye]			9.06269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09526107	Eh
Final Single Point Energy	-1590.12589276
CPCM Dielectric	-0.04356114	Eh
Nuclear Repulsion	2835.16736329	Eh
Dispersion correction	-0.030631687	Eh

Report data

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