Kadethrin_CONF3_water

Title:	Kadethrin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460927
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_CONF3_water
S	-1.498055	-2.133809	0.886312
O	2.456535	1.150648	0.568744
O	2.718141	2.292459	-1.330337
O	0.574867	-2.553695	2.440797
O	-1.559486	2.836662	-0.233368
C	4.621939	-0.729794	-0.566275
C	3.275965	-1.339174	-0.758412
C	3.533504	0.086970	-1.241603
C	5.125820	-0.385049	0.812532
C	5.720361	-1.198765	-1.491224
C	2.361169	-1.643317	0.357771
C	2.874187	1.280555	-0.679354
C	1.054678	-1.859187	0.185969
C	0.284567	-1.757762	-1.090932
C	0.203291	-2.225143	1.334931
C	-1.152718	-1.382361	-0.732997
C	1.769038	2.257084	1.182451
C	0.330944	2.308866	0.801985
C	-0.764716	1.666641	1.467672
C	-0.219538	2.998813	-0.224693
C	-1.890564	2.026462	0.806465
C	-3.334396	1.732718	1.013665
C	-3.902187	0.708683	0.057223
C	-3.987117	0.960891	-1.311320
C	-4.353385	-0.516866	0.536727
C	-4.496900	0.003721	-2.176946
C	-4.868834	-1.475773	-0.326657
C	-4.938658	-1.219880	-1.687983
H	3.182047	-2.030154	-1.591950
H	3.648835	0.180777	-2.314582
H	5.852592	0.426395	0.755898
H	4.353310	-0.087828	1.516103
H	5.636251	-1.251383	1.236461
H	6.200962	-2.091702	-1.087544
H	5.339023	-1.444916	-2.482731
H	6.487280	-0.431315	-1.607224
H	2.778498	-1.728043	1.355844
H	0.298032	-2.719548	-1.610953
H	0.707643	-1.015194	-1.768276
H	-1.873719	-1.752024	-1.458230
H	-1.269779	-0.304082	-0.640872
H	1.869965	2.077148	2.250866
H	2.277898	3.192601	0.949961
H	-0.713044	1.032674	2.338644
H	0.192717	3.640862	-0.986232
H	-3.457809	1.376449	2.036853
H	-3.903541	2.663950	0.937718
H	-3.659901	1.912706	-1.711026
H	-4.301909	-0.725182	1.598201
H	-4.554826	0.216038	-3.236717
H	-5.214364	-2.422569	0.067790
H	-5.338007	-1.965080	-2.363539

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	1.761868
S1	C16	1.818267
O2	C12	1.322519
O2	C17	1.439961
O3	C12	1.213293
O4	C15	1.212004
O5	C21	1.359150
O5	C20	1.349751
C6	C7	1.489935
C6	C10	1.510627
C6	C8	1.519165
C6	C9	1.507930
C7	H29	1.086766
C7	C11	1.474862
C7	C8	1.527641
C8	H30	1.083229
C8	C12	1.474947
C9	H32	1.086335
C9	H31	1.090801
C9	H33	1.091233
C10	H36	1.091146
C10	H35	1.090456
C10	H34	1.091454
C11	H37	1.085123
C11	C13	1.335303
C13	C15	1.476109
C13	C14	1.494602
C14	H38	1.093451
C14	C16	1.528016
C14	H39	1.090502
C16	H41	1.088520
C16	H40	1.087408
C17	C18	1.488472
C17	H43	1.090038
C17	H42	1.088152
C18	C20	1.353929
C18	C19	1.433898
C19	C21	1.354326
C19	H44	1.078507
C20	H45	1.078018
C21	C22	1.487907
C22	H47	1.094023
C22	H46	1.090446
C22	C23	1.511891
C23	C24	1.394178
C23	C25	1.391213
C24	H48	1.082953
C24	C26	1.387574
C25	H49	1.082946
C25	C27	1.389468
C26	H50	1.082381
C26	C28	1.389761
C27	H51	1.082313
C27	C28	1.386926
C28	H52	1.082210

Solvation input


CPCM Dielectric	-0.04019310Eh
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	-1590.09285095	Eh
Nuclear Repulsion	2867.97024471	Eh
Electronic Energy	-4458.06309566	Eh
One Electron Energy	-7876.08764399	Eh
Two Electron Energy	3418.02454833	Eh
Potential Energy	-3174.32183788	Eh
Kinetic Energy	1584.22898692	Eh
Virial Ratio	2.00370140
Dispersion correction	-0.033080281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.71110	-13.26225	0.44885
y	-2.44896	2.46362	0.01466
z	-7.27157	6.00174	-1.26983
μ [Debye]			3.42356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09285095	Eh
Final Single Point Energy	-1590.12593123
CPCM Dielectric	-0.0401931	Eh
Nuclear Repulsion	2867.97024471	Eh
Dispersion correction	-0.033080281	Eh

Report data

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