Kadethrin_CONF14_water

Title:	Kadethrin_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460895
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_CONF14_water
S	-1.118345	-1.964125	-2.102993
O	2.239576	1.231773	1.094322
O	3.186332	2.558064	-0.431173
O	-0.501313	-2.385788	0.417902
O	-1.247706	2.135108	-1.372901
C	4.549016	-0.695639	0.789676
C	3.576531	-1.050024	-0.285921
C	4.069255	0.396521	-0.141351
C	4.164671	-0.746385	2.248203
C	5.982255	-1.117774	0.558109
C	2.174445	-1.409623	-0.018964
C	3.136155	1.499149	0.158205
C	1.265580	-1.551691	-0.988911
C	1.463099	-1.321362	-2.453474
C	-0.099660	-2.002865	-0.658056
C	0.097154	-1.006463	-3.060157
C	1.203859	2.198407	1.350870
C	0.057601	2.024902	0.416801
C	-1.147521	1.288901	0.668568
C	-0.063620	2.512336	-0.840285
C	-1.908495	1.394230	-0.446378
C	-3.254842	0.891718	-0.834548
C	-4.020985	0.361140	0.345831
C	-4.944462	1.166714	1.005478
C	-3.813753	-0.936018	0.807404
C	-5.652383	0.686102	2.098832
C	-4.514623	-1.417882	1.904607
C	-5.438691	-0.608657	2.552345
H	3.990614	-1.529949	-1.167651
H	4.783873	0.693006	-0.899540
H	3.109139	-0.590372	2.447637
H	4.430033	-1.724945	2.651711
H	4.722989	0.001851	2.812755
H	6.136150	-2.141340	0.903660
H	6.255198	-1.077140	-0.496862
H	6.670241	-0.472908	1.107220
H	1.873634	-1.602553	1.004906
H	1.873913	-2.220275	-2.921213
H	2.157312	-0.503906	-2.650324
H	0.031056	-1.291239	-4.107397
H	-0.147366	0.050745	-2.969700
H	0.890072	2.000873	2.373607
H	1.610118	3.208355	1.313236
H	-1.403957	0.768072	1.577563
H	0.571056	3.125137	-1.460305
H	-3.817388	1.702523	-1.304665
H	-3.147690	0.109651	-1.592781
H	-5.116711	2.177600	0.655261
H	-3.103886	-1.578945	0.301989
H	-6.373330	1.323253	2.594457
H	-4.342897	-2.429379	2.249461
H	-5.990910	-0.985829	3.403239

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	1.768350
S1	C16	1.819538
O2	C12	1.323502
O2	C17	1.439760
O3	C12	1.212924
O4	C15	1.210637
O5	C20	1.352050
O5	C21	1.357935
C6	C8	1.513207
C6	C10	1.511951
C6	C9	1.509171
C6	C7	1.492724
C7	C11	1.471877
C7	H29	1.085928
C7	C8	1.534982
C8	H30	1.083251
C8	C12	1.475194
C9	H32	1.091245
C9	H33	1.091006
C9	H31	1.085478
C10	H34	1.091227
C10	H35	1.090464
C10	H36	1.091192
C11	H37	1.084444
C11	C13	1.336793
C13	C14	1.495664
C13	C15	1.475433
C14	H38	1.093432
C14	H39	1.090374
C14	C16	1.527426
C16	H40	1.087280
C16	H41	1.088881
C17	H43	1.089246
C17	H42	1.087875
C17	C18	1.488790
C18	C20	1.353718
C18	C19	1.434365
C19	H44	1.078561
C19	C21	1.353987
C20	H45	1.078315
C21	C22	1.488571
C22	C23	1.503922
C22	H46	1.093102
C22	H47	1.094544
C23	C24	1.391723
C23	C25	1.392341
C24	H48	1.083611
C24	C26	1.388367
C25	H49	1.082918
C25	C27	1.388260
C26	H50	1.082299
C26	C28	1.388430
C27	H51	1.082377
C27	C28	1.388636
C28	H52	1.082232

Solvation input


CPCM Dielectric	-0.04046533Eh
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	-1590.09309234	Eh
Nuclear Repulsion	2842.97035088	Eh
Electronic Energy	-4433.06344322	Eh
One Electron Energy	-7826.84463973	Eh
Two Electron Energy	3393.78119651	Eh
Potential Energy	-3174.30770929	Eh
Kinetic Energy	1584.21461694	Eh
Virial Ratio	2.00371066
Dispersion correction	-0.031642740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.70633	-13.14328	1.56305
y	-2.54121	2.46083	-0.08038
z	5.75229	-6.48224	-0.72995
μ [Debye]			4.38961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09309234	Eh
Final Single Point Energy	-1590.12473508
CPCM Dielectric	-0.04046533	Eh
Nuclear Repulsion	2842.97035088	Eh
Dispersion correction	-0.031642740	Eh

Report data

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