Kadethrin_CONF116_water

Title:	Kadethrin_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411480
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_CONF116_water
S	-1.070714	-1.822158	-2.561033
O	2.403351	2.234557	0.453553
O	1.647525	0.497271	1.635225
O	-0.430527	-3.128330	-0.373408
O	-1.531727	2.661160	-1.475794
C	4.297690	-0.923453	0.933034
C	3.438096	-1.112050	-0.269887
C	3.640460	0.291384	0.317550
C	3.888374	-1.457766	2.283029
C	5.790097	-0.999564	0.706779
C	2.105912	-1.741783	-0.233712
C	2.470834	0.980331	0.891470
C	1.236479	-1.622726	-1.242497
C	1.430648	-0.837129	-2.500586
C	-0.064369	-2.317736	-1.194075
C	0.052487	-0.478575	-3.053592
C	1.270326	3.032279	0.845074
C	0.033979	2.669730	0.099440
C	-0.991319	1.734537	0.462856
C	-0.352985	3.194835	-1.086442
C	-1.917279	1.771081	-0.523499
C	-3.199323	1.050425	-0.748065
C	-3.656625	0.356728	0.506036
C	-4.305872	1.076288	1.506774
C	-3.408974	-0.996751	0.706731
C	-4.700982	0.455554	2.682554
C	-3.804988	-1.622514	1.882466
C	-4.450379	-0.897895	2.874174
H	3.956027	-1.234810	-1.216628
H	4.290768	0.932839	-0.264614
H	2.815913	-1.512486	2.442610
H	4.289656	-2.465227	2.405094
H	4.309653	-0.839984	3.077549
H	6.131432	-2.034323	0.765930
H	6.075195	-0.609212	-0.270692
H	6.325915	-0.426941	1.465512
H	1.831944	-2.339568	0.629021
H	1.975953	-1.439290	-3.232162
H	2.010000	0.070842	-2.331076
H	0.049910	-0.393713	-4.137511
H	-0.318289	0.453993	-2.632085
H	1.118074	2.969884	1.923038
H	1.570141	4.051371	0.609010
H	-1.036828	1.132092	1.355126
H	0.083938	3.939264	-1.734263
H	-3.960674	1.761428	-1.080844
H	-3.080234	0.322770	-1.556929
H	-4.504122	2.132100	1.362777
H	-2.906341	-1.568734	-0.063971
H	-5.206322	1.027958	3.449702
H	-3.608850	-2.677784	2.021692
H	-4.759279	-1.383829	3.790513

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	1.768305
S1	C16	1.819178
O2	C12	1.330191
O2	C17	1.439929
O3	C12	1.210106
O4	C15	1.210218
O5	C20	1.351235
O5	C21	1.359322
C6	C10	1.511378
C6	C9	1.508482
C6	C7	1.490466
C6	C8	1.512151
C7	C11	1.473970
C7	H29	1.086113
C7	C8	1.534816
C8	H30	1.083180
C8	C12	1.473790
C9	H33	1.091051
C9	H32	1.091286
C9	H31	1.085649
C10	H34	1.091208
C10	H36	1.091180
C10	H35	1.090461
C11	C13	1.337062
C11	H37	1.084764
C13	C14	1.495878
C13	C15	1.475666
C14	H39	1.090318
C14	H38	1.093233
C14	C16	1.527647
C16	H41	1.088497
C16	H40	1.087239
C17	H43	1.088193
C17	H42	1.090450
C17	C18	1.488612
C18	C19	1.434536
C18	C20	1.353437
C19	H44	1.077570
C19	C21	1.353379
C20	H45	1.079235
C21	C22	1.487754
C22	H46	1.093582
C22	H47	1.094498
C22	C23	1.504364
C23	C25	1.390509
C23	C24	1.393113
C24	H48	1.083871
C24	C26	1.387040
C25	H49	1.083414
C25	C27	1.389518
C26	H50	1.082373
C26	C28	1.389728
C27	C28	1.387475
C27	H51	1.082335
C28	H52	1.082233

Solvation input


CPCM Dielectric	-0.04352792Eh
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	-1590.09532667	Eh
Nuclear Repulsion	2842.72023879	Eh
Electronic Energy	-4432.81556545	Eh
One Electron Energy	-7826.88101259	Eh
Two Electron Energy	3394.06544714	Eh
Potential Energy	-3174.30743942	Eh
Kinetic Energy	1584.21211276	Eh
Virial Ratio	2.00371365
Dispersion correction	-0.030742328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.30585	-13.91751	2.38834
y	0.13576	2.07032	2.20608
z	6.50552	-7.99247	-1.48695
μ [Debye]			9.08741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09532667	Eh
Final Single Point Energy	-1590.12606899
CPCM Dielectric	-0.04352792	Eh
Nuclear Repulsion	2842.72023879	Eh
Dispersion correction	-0.030742328	Eh

Report data

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