Kadethrin_CONF85_water

Title:	Kadethrin_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460949
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_CONF85_water
S	-1.146584	-3.077636	0.169784
O	2.540904	2.340316	-1.147417
O	2.731396	1.904551	1.034583
O	0.047608	-1.815726	2.139153
O	-1.218899	0.532950	-0.637261
C	4.734987	-0.342827	0.261752
C	3.456747	-0.857556	-0.352899
C	3.931876	0.591416	-0.586494
C	4.880712	-0.187939	1.756069
C	6.006589	-0.838887	-0.388130
C	2.262099	-1.128234	0.447955
C	3.042045	1.668050	-0.108703
C	1.249275	-1.910392	0.052980
C	1.093711	-2.634450	-1.247822
C	0.124475	-2.153815	0.978664
C	-0.397698	-2.877577	-1.475499
C	1.358621	3.119558	-0.903815
C	0.214871	2.224279	-0.562856
C	-0.619783	2.266153	0.598872
C	-0.199292	1.148456	-1.273924
C	-1.474391	1.220214	0.502050
C	-2.588366	0.735374	1.356533
C	-3.893013	0.684270	0.599791
C	-4.371796	-0.518304	0.091474
C	-4.618283	1.850023	0.365437
C	-5.557485	-0.559158	-0.631534
C	-5.801977	1.812824	-0.357297
C	-6.275549	0.606361	-0.858517
H	3.571927	-1.482467	-1.230781
H	4.303784	0.754698	-1.591418
H	3.988433	0.152091	2.271149
H	5.168077	-1.146864	2.189502
H	5.677233	0.523767	1.978046
H	5.891139	-0.970918	-1.464461
H	6.822380	-0.133082	-0.223674
H	6.302689	-1.798648	0.037857
H	2.192813	-0.682140	1.433055
H	1.616809	-3.593496	-1.203168
H	1.509199	-2.075992	-2.086618
H	-0.584185	-3.773545	-2.062517
H	-0.873606	-2.033179	-1.971145
H	1.526543	3.860807	-0.121337
H	1.191198	3.655072	-1.837050
H	-0.584520	2.989072	1.398750
H	0.129401	0.708334	-2.202530
H	-2.355269	-0.255402	1.756619
H	-2.668555	1.409617	2.210379
H	-3.813623	-1.431220	0.264993
H	-4.253264	2.794078	0.753205
H	-5.918854	-1.502926	-1.019210
H	-6.356722	2.726340	-0.528784
H	-7.199086	0.576422	-1.421999

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	1.767293
S1	C16	1.818739
O2	C17	1.436786
O2	C12	1.334920
O3	C12	1.208114
O4	C15	1.211176
O5	C21	1.354857
O5	C20	1.350476
C6	C9	1.509374
C6	C8	1.495767
C6	C7	1.508854
C6	C10	1.511752
C7	C11	1.463495
C7	H29	1.083724
C7	C8	1.542671
C8	H30	1.083904
C8	C12	1.476220
C9	H31	1.084938
C9	H33	1.090983
C9	H32	1.090862
C10	H34	1.090527
C10	H36	1.091000
C10	H35	1.091202
C11	H37	1.083615
C11	C13	1.339249
C13	C14	1.496845
C13	C15	1.476929
C14	H39	1.089993
C14	H38	1.093341
C14	C16	1.528152
C16	H41	1.088651
C16	H40	1.087256
C17	C18	1.491959
C17	H42	1.090834
C17	H43	1.088914
C18	C19	1.431088
C18	C20	1.354453
C19	H44	1.078731
C19	C21	1.354148
C20	H45	1.078914
C21	C22	1.485312
C22	H47	1.090911
C22	C23	1.509097
C22	H46	1.093636
C23	C25	1.392810
C23	C24	1.390613
C24	C26	1.389341
C24	H48	1.084012
C25	C27	1.387393
C25	H49	1.083902
C26	C28	1.387650
C26	H50	1.082395
C27	C28	1.389620
C27	H51	1.082433
C28	H52	1.082279

Solvation input


CPCM Dielectric	-0.04631968Eh
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	-1590.09419428	Eh
Nuclear Repulsion	2831.37836188	Eh
Electronic Energy	-4421.47255615	Eh
One Electron Energy	-7804.35052021	Eh
Two Electron Energy	3382.87796406	Eh
Potential Energy	-3174.30788889	Eh
Kinetic Energy	1584.21369461	Eh
Virial Ratio	2.00371194
Dispersion correction	-0.030826231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.26675	-12.81479	1.45196
y	-0.26971	0.12788	-0.14183
z	-4.48661	1.34222	-3.14439
μ [Debye]			8.81073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09419428	Eh
Final Single Point Energy	-1590.12502051
CPCM Dielectric	-0.04631968	Eh
Nuclear Repulsion	2831.37836188	Eh
Dispersion correction	-0.030826231	Eh

Report data

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