Kadethrin_CONF163_water

Title:	Kadethrin_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411461
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF163_water
S	0.219942	1.477151	-3.950401
O	2.250650	1.324703	0.713087
O	1.887924	0.302657	2.672026
O	-1.216818	0.082082	-2.257064
O	-1.839122	2.518606	-0.414908
C	2.340816	-2.259972	0.928441
C	2.375961	-1.508497	-0.379934
C	2.939327	-0.890345	0.888219
C	1.013836	-2.492149	1.610566
C	3.301674	-3.413262	1.079823
C	1.157008	-0.976391	-1.013397
C	2.291701	0.283777	1.533568
C	1.174413	-0.120971	-2.041415
C	2.378575	0.513418	-2.660447
C	-0.095334	0.365248	-2.614965
C	1.991186	1.069541	-4.030039
C	1.496866	2.492970	1.091345
C	0.076215	2.317230	0.691654
C	-0.865285	1.367392	1.208425
C	-0.570560	2.976987	-0.296348
C	-2.004735	1.526644	0.496689
C	-3.322969	0.835405	0.544635
C	-3.192749	-0.484443	1.256412
C	-3.368026	-0.568463	2.634048
C	-2.834700	-1.632739	0.553800
C	-3.182037	-1.773318	3.299891
C	-2.655350	-2.839572	1.214961
C	-2.823159	-2.912299	2.591943
H	3.145498	-1.806058	-1.086665
H	4.024186	-0.825376	0.921675
H	1.159257	-2.664225	2.677971
H	0.307516	-1.668990	1.508434
H	0.537751	-3.382607	1.196644
H	3.537173	-3.586892	2.131309
H	2.869308	-4.331698	0.679243
H	4.239597	-3.228387	0.554696
H	0.194091	-1.302138	-0.631477
H	3.208355	-0.186676	-2.763148
H	2.725453	1.327788	-2.020037
H	2.139842	0.336437	-4.820898
H	2.551198	1.966579	-4.282821
H	1.605793	2.690539	2.157783
H	1.951809	3.318190	0.546868
H	-0.710067	0.657903	2.004417
H	-0.271912	3.767061	-0.967557
H	-4.060635	1.466437	1.049470
H	-3.690206	0.681436	-0.473058
H	-3.648007	0.317222	3.192260
H	-2.692659	-1.583104	-0.518775
H	-3.319209	-1.821851	4.372402
H	-2.379973	-3.723523	0.654246
H	-2.679920	-3.852254	3.108809

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	1.766102
S1	C16	1.819284
O2	C12	1.326047
O2	C17	1.440874
O3	C12	1.208089
O4	C15	1.210786
O5	C21	1.357360
O5	C20	1.354038
C6	C10	1.508722
C6	C9	1.509992
C6	C8	1.495230
C6	C7	1.509237
C7	C8	1.519113
C7	C11	1.473180
C7	H29	1.086369
C8	H30	1.087317
C8	C12	1.488105
C9	H33	1.091285
C9	H31	1.090922
C9	H32	1.089454
C10	H34	1.091435
C10	H36	1.090705
C10	H35	1.091297
C11	C13	1.337485
C11	H37	1.085902
C13	C14	1.495211
C13	C15	1.475678
C14	H38	1.090511
C14	H39	1.092542
C14	C16	1.528112
C16	H40	1.088576
C16	H41	1.087285
C17	H43	1.088309
C17	H42	1.090041
C17	C18	1.486232
C18	C19	1.433760
C18	C20	1.352681
C19	C21	1.352877
C19	H44	1.077530
C20	H45	1.078855
C21	C22	1.489245
C22	H46	1.094171
C22	H47	1.092826
C22	C23	1.505185
C23	C24	1.391281
C23	C25	1.392999
C24	H48	1.083710
C24	C26	1.389106
C25	H49	1.083077
C25	C27	1.387713
C26	C28	1.388258
C26	H50	1.082336
C27	H51	1.082406
C27	C28	1.389075
C28	H52	1.082212

Solvation input


CPCM Dielectric	-0.04413869Eh
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	-1590.09236490	Eh
Nuclear Repulsion	2923.06176742	Eh
Electronic Energy	-4513.15413232	Eh
One Electron Energy	-7988.17279418	Eh
Two Electron Energy	3475.01866186	Eh
Potential Energy	-3174.30338681	Eh
Kinetic Energy	1584.21102191	Eh
Virial Ratio	2.00371247
Dispersion correction	-0.034761532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.71158	-6.90646	2.80512
y	-16.32823	16.12669	-0.20154
z	8.90912	-9.66701	-0.75789
μ [Debye]			7.40344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0923649	Eh
Final Single Point Energy	-1590.12712643
CPCM Dielectric	-0.04413869	Eh
Nuclear Repulsion	2923.06176742	Eh
Dispersion correction	-0.034761532	Eh

Report data

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