Kadethrin_CONF176_water

Title:	Kadethrin_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460910
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_CONF176_water
S	-0.806722	-2.572580	1.895407
O	1.803185	1.997318	-1.279954
O	3.012298	1.669764	0.568696
O	1.291588	-1.522609	3.075327
O	-1.122722	1.089661	1.848086
C	4.619993	-0.455638	-0.968479
C	3.292865	-1.111543	-0.783026
C	3.380804	0.308068	-1.368911
C	5.480273	-0.066236	0.208915
C	5.441595	-0.948698	-2.138305
C	2.657724	-1.305834	0.532733
C	2.756694	1.385390	-0.579086
C	1.373227	-1.649133	0.669900
C	0.365082	-1.847087	-0.415031
C	0.791304	-1.829234	2.017195
C	-0.688256	-2.828668	0.097148
C	0.943064	2.911686	-0.571334
C	-0.082662	2.172448	0.214061
C	-1.346384	1.694838	-0.268473
C	-0.006007	1.768440	1.504177
C	-1.937354	1.045691	0.762303
C	-3.230218	0.327438	0.924543
C	-4.081130	0.428390	-0.310876
C	-5.143493	1.324174	-0.368054
C	-3.805716	-0.356908	-1.427921
C	-5.917876	1.434184	-1.515933
C	-4.573194	-0.246107	-2.578184
C	-5.632779	0.651423	-2.625499
H	3.009593	-1.848497	-1.528745
H	3.181322	0.361592	-2.432493
H	4.932843	0.213163	1.102709
H	6.125254	-0.907009	0.468762
H	6.127036	0.770381	-0.057819
H	4.816079	-1.246006	-2.980805
H	6.124745	-0.172227	-2.485983
H	6.039561	-1.813081	-1.845234
H	3.260696	-1.174769	1.424764
H	0.807419	-2.221576	-1.337942
H	-0.105885	-0.887076	-0.648202
H	-0.397721	-3.861763	-0.087605
H	-1.665051	-2.657852	-0.349530
H	1.529483	3.582741	0.055596
H	0.473452	3.506204	-1.352354
H	-1.750610	1.832776	-1.258830
H	0.736350	1.892251	2.276054
H	-3.031531	-0.723351	1.161093
H	-3.771162	0.736590	1.782280
H	-5.370434	1.938677	0.494910
H	-2.983169	-1.062530	-1.397210
H	-6.744560	2.132307	-1.541330
H	-4.345616	-0.863653	-3.437329
H	-6.234819	0.736340	-3.520675

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	1.820261
S1	C15	1.766659
O2	C17	1.441534
O2	C12	1.332235
O3	C12	1.209796
O4	C15	1.209936
O5	C21	1.358118
O5	C20	1.351320
C6	C8	1.509696
C6	C9	1.509295
C6	C7	1.491936
C6	C10	1.512161
C7	H29	1.086021
C7	C11	1.473898
C7	C8	1.538275
C8	H30	1.083450
C8	C12	1.474435
C9	H33	1.090586
C9	H31	1.084717
C9	H32	1.091064
C10	H34	1.090628
C10	H36	1.091152
C10	H35	1.091092
C11	C13	1.336638
C11	H37	1.084653
C13	C15	1.478606
C13	C14	1.494195
C14	H39	1.094440
C14	C16	1.528185
C14	H38	1.089802
C16	H41	1.087579
C16	H40	1.088958
C17	H43	1.088108
C17	H42	1.089607
C17	C18	1.488433
C18	C20	1.354067
C18	C19	1.434553
C19	H44	1.078533
C19	C21	1.353934
C20	H45	1.078062
C21	C22	1.487853
C22	C23	1.503497
C22	H46	1.095258
C22	H47	1.093498
C23	C25	1.392959
C23	C24	1.390796
C24	C26	1.389028
C24	H48	1.083431
C25	H49	1.084172
C25	C27	1.387229
C26	C28	1.387491
C26	H50	1.082325
C27	C28	1.389431
C27	H51	1.082259
C28	H52	1.082129

Solvation input


CPCM Dielectric	-0.04575449Eh
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	-1590.09469596	Eh
Nuclear Repulsion	2831.21269427	Eh
Electronic Energy	-4421.30739023	Eh
One Electron Energy	-7802.94454640	Eh
Two Electron Energy	3381.63715617	Eh
Potential Energy	-3174.30215240	Eh
Kinetic Energy	1584.20745644	Eh
Virial Ratio	2.00371620
Dispersion correction	-0.031570098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.16294	-10.66613	-0.50319
y	-1.57675	1.02251	-0.55424
z	-16.55267	12.81247	-3.74020
μ [Debye]			9.69537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09469596	Eh
Final Single Point Energy	-1590.12626606
CPCM Dielectric	-0.04575449	Eh
Nuclear Repulsion	2831.21269427	Eh
Dispersion correction	-0.031570098	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License