Kadethrin_CONF43_water

Title:	Kadethrin_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460934
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_CONF43_water
S	-1.317049	-2.287921	1.818165
O	2.454223	1.314816	0.390666
O	2.026368	2.233137	-1.597952
O	1.041215	-2.096904	2.957454
O	-1.697985	1.456024	1.677038
C	4.244102	-0.672674	-1.084593
C	2.896853	-1.286053	-0.901048
C	3.023093	0.099520	-1.545266
C	5.071729	-0.229611	0.095906
C	5.087394	-1.225683	-2.210189
C	2.265718	-1.472428	0.416806
C	2.461544	1.317731	-0.931196
C	0.989039	-1.840184	0.562557
C	-0.010115	-2.071480	-0.525773
C	0.430955	-2.057259	1.911744
C	-1.404722	-1.844497	0.056255
C	1.790555	2.384119	1.091595
C	0.315277	2.191657	1.097569
C	-0.655595	2.714522	0.182061
C	-0.381768	1.435078	1.978482
C	-1.858850	2.239842	0.579030
C	-3.226733	2.356427	0.011691
C	-3.609016	1.125536	-0.778286
C	-2.996479	0.868304	-2.003123
C	-4.541956	0.217113	-0.291622
C	-3.313826	-0.269528	-2.729129
C	-4.862967	-0.924804	-1.017283
C	-4.250931	-1.171006	-2.237510
H	2.615662	-2.040867	-1.629406
H	2.874425	0.104554	-2.618357
H	4.497734	0.129410	0.944932
H	5.680376	-1.066380	0.442993
H	5.753146	0.568354	-0.202960
H	5.785497	-0.472629	-2.579168
H	5.670493	-2.080632	-1.863561
H	4.476688	-1.557237	-3.050579
H	2.870894	-1.331248	1.305741
H	0.073388	-3.097607	-0.893493
H	0.147651	-1.407237	-1.375920
H	-2.159194	-2.460338	-0.426520
H	-1.705290	-0.801778	-0.021672
H	2.191060	2.329534	2.101675
H	2.069810	3.349287	0.669691
H	-0.478205	3.366270	-0.658322
H	-0.087278	0.867188	2.847736
H	-3.954129	2.531054	0.807447
H	-3.245859	3.234199	-0.636240
H	-2.263179	1.565889	-2.391574
H	-5.024986	0.403082	0.660340
H	-2.831392	-0.452148	-3.680800
H	-5.592242	-1.622547	-0.626178
H	-4.500533	-2.059111	-2.803452

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	1.818966
S1	C15	1.765639
O2	C17	1.440544
O2	C12	1.321885
O3	C12	1.213223
O4	C15	1.211403
O5	C20	1.350457
O5	C21	1.358628
C6	C7	1.491644
C6	C10	1.511267
C6	C8	1.516366
C6	C9	1.508260
C7	C11	1.473026
C7	H29	1.085964
C7	C8	1.533221
C8	C12	1.475282
C8	H30	1.083352
C9	H33	1.091054
C9	H31	1.085915
C9	H32	1.091377
C10	H34	1.091139
C10	H36	1.090479
C10	H35	1.091372
C11	H37	1.084608
C11	C13	1.336562
C13	C15	1.476105
C13	C14	1.495416
C14	H39	1.090348
C14	C16	1.528138
C14	H38	1.093219
C16	H41	1.087969
C16	H40	1.086996
C17	H43	1.089741
C17	C18	1.487791
C17	H42	1.087955
C18	C19	1.433225
C18	C20	1.354360
C19	C21	1.353044
C19	H44	1.078187
C20	H45	1.079271
C21	C22	1.485453
C22	H47	1.091176
C22	C23	1.511720
C22	H46	1.092166
C23	C24	1.393411
C23	C25	1.390126
C24	H48	1.084089
C24	C26	1.386526
C25	H49	1.083575
C25	C27	1.390542
C26	H50	1.082483
C26	C28	1.390150
C27	H51	1.082428
C27	C28	1.387140
C28	H52	1.082276

Solvation input


CPCM Dielectric	-0.04173725Eh
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	-1590.09506709	Eh
Nuclear Repulsion	2884.53487922	Eh
Electronic Energy	-4474.62994632	Eh
One Electron Energy	-7909.35219950	Eh
Two Electron Energy	3434.72225318	Eh
Potential Energy	-3174.31270307	Eh
Kinetic Energy	1584.21763598	Eh
Virial Ratio	2.00370999
Dispersion correction	-0.033134563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.08132	-11.83240	0.24892
y	-1.41426	1.27125	-0.14301
z	-14.59505	12.62027	-1.97478
μ [Debye]			5.07224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09506709	Eh
Final Single Point Energy	-1590.12820166
CPCM Dielectric	-0.04173725	Eh
Nuclear Repulsion	2884.53487922	Eh
Dispersion correction	-0.033134563	Eh

Report data

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