Kadethrin_CONF2_water

Title:	Kadethrin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460920
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_CONF2_water
S	-1.504431	-2.130757	0.913777
O	2.456220	1.146837	0.568784
O	2.700798	2.287532	-1.334054
O	0.574550	-2.507428	2.474100
O	-1.559107	2.853858	-0.202066
C	4.606727	-0.734982	-0.585186
C	3.258023	-1.343889	-0.759785
C	3.512359	0.079680	-1.252281
C	5.126382	-0.383546	0.785982
C	5.693397	-1.210608	-1.520363
C	2.351854	-1.637183	0.366133
C	2.859584	1.275007	-0.685132
C	1.046298	-1.864811	0.202770
C	0.272592	-1.789879	-1.074096
C	0.199319	-2.208443	1.361019
C	-1.164062	-1.409676	-0.720963
C	1.775303	2.254641	1.187166
C	0.335898	2.307607	0.814017
C	-0.754636	1.643508	1.466222
C	-0.219777	3.018992	-0.195407
C	-1.883673	2.013936	0.816134
C	-3.325091	1.706501	1.019523
C	-3.891506	0.706368	0.037302
C	-4.359210	-0.524206	0.487984
C	-3.956934	0.985399	-1.327007
C	-4.869729	-1.462874	-0.400266
C	-4.461451	0.048196	-2.217376
C	-4.918084	-1.181108	-1.757605
H	3.153904	-2.039522	-1.588016
H	3.615262	0.171459	-2.326884
H	5.640407	-1.248005	1.209898
H	5.853338	0.427096	0.717276
H	4.361531	-0.080936	1.495887
H	5.299534	-1.464140	-2.505032
H	6.458861	-0.444207	-1.652071
H	6.179090	-2.100625	-1.116376
H	2.773032	-1.700218	1.364187
H	0.286945	-2.761681	-1.575089
H	0.692484	-1.060109	-1.767111
H	-1.886468	-1.794090	-1.437056
H	-1.282583	-0.330031	-0.649034
H	1.882918	2.075009	2.254895
H	2.283993	3.189353	0.951815
H	-0.696978	0.989678	2.322460
H	0.190163	3.678496	-0.943787
H	-3.440949	1.320872	2.032650
H	-3.900134	2.636104	0.973073
H	-4.323649	-0.752417	1.546063
H	-3.616547	1.941922	-1.703894
H	-5.227125	-2.414517	-0.028501
H	-4.503043	0.280777	-3.273689
H	-5.312966	-1.910414	-2.452888

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	1.763186
S1	C16	1.818841
O2	C12	1.323418
O2	C17	1.439887
O3	C12	1.213062
O4	C15	1.212081
O5	C21	1.359244
O5	C20	1.349488
C6	C7	1.490052
C6	C10	1.510506
C6	C9	1.507863
C6	C8	1.518661
C7	H29	1.086606
C7	C11	1.474739
C7	C8	1.527674
C8	H30	1.083413
C8	C12	1.475324
C9	H33	1.086524
C9	H32	1.091021
C9	H31	1.091428
C10	H35	1.091170
C10	H34	1.090403
C10	H36	1.091436
C11	H37	1.085116
C11	C13	1.335282
C13	C15	1.475465
C13	C14	1.494865
C14	H38	1.093435
C14	C16	1.527492
C14	H39	1.090478
C16	H41	1.088510
C16	H40	1.087398
C17	H42	1.088069
C17	C18	1.487929
C17	H43	1.089882
C18	C20	1.354171
C18	C19	1.433758
C19	C21	1.354458
C19	H44	1.078871
C20	H45	1.078457
C21	C22	1.487807
C22	H47	1.094072
C22	H46	1.090211
C22	C23	1.511903
C23	C25	1.394087
C23	C24	1.391465
C24	H48	1.082994
C24	C26	1.389502
C25	H49	1.082979
C25	C27	1.387676
C26	H50	1.082389
C26	C28	1.387119
C27	H51	1.082414
C27	C28	1.389637
C28	H52	1.082237

Solvation input


CPCM Dielectric	-0.04008362Eh
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	-1590.09294226	Eh
Nuclear Repulsion	2869.19695039	Eh
Electronic Energy	-4459.28989265	Eh
One Electron Energy	-7878.53919151	Eh
Two Electron Energy	3419.24929886	Eh
Potential Energy	-3174.31918281	Eh
Kinetic Energy	1584.22624055	Eh
Virial Ratio	2.00370320
Dispersion correction	-0.033115881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.69712	-13.23925	0.45787
y	-2.62092	2.58036	-0.04056
z	-7.52226	6.21958	-1.30268
μ [Debye]			3.51124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09294226	Eh
Final Single Point Energy	-1590.12605814
CPCM Dielectric	-0.04008362	Eh
Nuclear Repulsion	2869.19695039	Eh
Dispersion correction	-0.033115881	Eh

Report data

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