Kadethrin_CONF127_water

Title:	Kadethrin_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418294
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_CONF127_water
S	-0.666405	-3.116630	0.227085
O	2.282143	2.079360	-1.005620
O	2.249396	1.252147	1.069917
O	0.829621	-2.727226	2.348119
O	-1.802732	0.732505	-1.670013
C	4.988161	-0.026867	0.404681
C	3.969998	-0.975909	-0.118256
C	3.894720	0.503684	-0.503434
C	5.039917	0.324331	1.871059
C	6.357025	-0.073919	-0.232824
C	2.926813	-1.589180	0.728526
C	2.748312	1.298956	-0.031856
C	1.737351	-1.966198	0.252095
C	1.222659	-1.757394	-1.135155
C	0.742953	-2.589134	1.148993
C	0.088592	-2.750836	-1.387688
C	1.066577	2.811450	-0.763619
C	-0.131604	1.930290	-0.829337
C	-0.829002	1.281857	0.242089
C	-0.770399	1.552517	-1.962426
C	-1.835787	0.574347	-0.321024
C	-2.953128	-0.223822	0.245651
C	-4.243780	0.560120	0.241136
C	-5.070352	0.569655	-0.879020
C	-4.603764	1.323307	1.348383
C	-6.232293	1.330128	-0.893011
C	-5.766477	2.081336	1.338836
C	-6.583039	2.089523	0.215562
H	4.272844	-1.601761	-0.954546
H	4.199290	0.724622	-1.519152
H	5.416109	1.339406	2.006584
H	4.085388	0.254037	2.384204
H	5.732717	-0.351010	2.375911
H	6.862597	0.888351	-0.136996
H	6.977953	-0.826872	0.255439
H	6.304950	-0.321425	-1.293564
H	3.153167	-1.763991	1.775522
H	2.001124	-1.877481	-1.888739
H	0.842306	-0.735692	-1.227709
H	0.457451	-3.682196	-1.813523
H	-0.673008	-2.345482	-2.049763
H	1.121841	3.341769	0.187288
H	1.039644	3.553450	-1.559289
H	-0.618432	1.350985	1.297198
H	-0.606843	1.779589	-3.004664
H	-3.073082	-1.154171	-0.314520
H	-2.686037	-0.499879	1.265805
H	-4.807376	-0.025125	-1.745782
H	-3.968529	1.322582	2.226415
H	-6.865788	1.327519	-1.770667
H	-6.035083	2.665731	2.209475
H	-7.489530	2.680581	0.205829

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	1.764782
S1	C16	1.819703
O2	C12	1.332126
O2	C17	1.439486
O3	C12	1.210377
O4	C15	1.210159
O5	C21	1.358631
O5	C20	1.350421
C6	C9	1.508736
C6	C8	1.517159
C6	C7	1.486876
C6	C10	1.510766
C7	C11	1.476948
C7	H29	1.087560
C7	C8	1.530759
C8	C12	1.472785
C8	H30	1.083171
C9	H32	1.085995
C9	H31	1.090993
C9	H33	1.091299
C10	H36	1.090477
C10	H35	1.091279
C10	H34	1.091215
C11	H37	1.085355
C11	C13	1.335646
C13	C14	1.494312
C13	C15	1.476923
C14	H39	1.094125
C14	H38	1.090100
C14	C16	1.528662
C16	H41	1.087515
C16	H40	1.088496
C17	H43	1.088292
C17	H42	1.090191
C17	C18	1.488758
C18	C19	1.433451
C18	C20	1.354497
C19	H44	1.078134
C19	C21	1.353249
C20	H45	1.079154
C21	C22	1.485478
C22	H47	1.090073
C22	C23	1.510089
C22	H46	1.092579
C23	C24	1.392143
C23	C25	1.392135
C24	H48	1.083603
C24	C26	1.388748
C25	H49	1.083727
C25	C27	1.388020
C26	C28	1.388754
C26	H50	1.082406
C27	C28	1.388735
C27	H51	1.082441
C28	H52	1.082206

Solvation input


CPCM Dielectric	-0.04515948Eh
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	-1590.09479302	Eh
Nuclear Repulsion	2789.37548539	Eh
Electronic Energy	-4379.47027842	Eh
One Electron Energy	-7719.72379983	Eh
Two Electron Energy	3340.25352141	Eh
Potential Energy	-3174.31306187	Eh
Kinetic Energy	1584.21826885	Eh
Virial Ratio	2.00370942
Dispersion correction	-0.030229129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.72286	-13.39215	1.33071
y	5.61113	-4.85405	0.75708
z	-3.10909	0.00604	-3.10305
μ [Debye]			8.79509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09479302	Eh
Final Single Point Energy	-1590.12502215
CPCM Dielectric	-0.04515948	Eh
Nuclear Repulsion	2789.37548539	Eh
Dispersion correction	-0.030229129	Eh

Report data

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