Kadethrin_CONF126_water

Title:	Kadethrin_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418295
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_CONF126_water
S	0.153536	-3.348906	-3.609375
O	2.137609	1.273509	-0.931869
O	2.849389	2.388022	0.872286
O	-1.208249	-1.651979	-2.144645
O	-1.319941	3.472906	0.458476
C	1.914007	-0.502266	1.952160
C	2.102353	-1.241816	0.641920
C	2.876741	0.028975	0.933824
C	0.636420	0.255701	2.222824
C	2.499244	-1.143739	3.184167
C	1.034587	-1.322827	-0.357393
C	2.618160	1.347858	0.300308
C	0.988883	-2.233966	-1.337470
C	1.996176	-3.294436	-1.657820
C	-0.166054	-2.261597	-2.252902
C	1.899432	-3.584952	-3.153684
C	1.590756	2.474211	-1.518947
C	0.260624	2.736574	-0.913774
C	-0.928901	1.964869	-1.115730
C	-0.039774	3.633484	0.053730
C	-1.852993	2.445558	-0.252869
C	-3.215942	1.984512	0.118450
C	-3.148787	1.002142	1.264956
C	-2.958874	-0.354714	1.014132
C	-3.219450	1.438349	2.584341
C	-2.861503	-1.260872	2.060427
C	-3.113417	0.534274	3.633907
C	-2.938682	-0.818399	3.375021
H	2.720860	-2.129925	0.709238
H	3.929717	-0.112887	1.158670
H	0.194886	0.721607	1.341900
H	-0.113720	-0.410474	2.650794
H	0.822608	1.051225	2.946243
H	1.789378	-1.845012	3.626170
H	3.416393	-1.689742	2.961226
H	2.733878	-0.389194	3.937115
H	0.210394	-0.621945	-0.282341
H	1.771378	-4.203741	-1.094055
H	3.012973	-2.996603	-1.404628
H	2.198334	-4.601125	-3.399730
H	2.506309	-2.893654	-3.736363
H	2.273807	3.314659	-1.398292
H	1.511892	2.246998	-2.580191
H	-1.064319	1.142170	-1.800177
H	0.527974	4.418641	0.527855
H	-3.845528	2.836348	0.384184
H	-3.668355	1.508599	-0.752204
H	-2.884072	-0.704106	-0.008945
H	-3.364697	2.491444	2.794523
H	-2.721809	-2.313212	1.849041
H	-3.171734	0.887577	4.655366
H	-2.861917	-1.523782	4.192239

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	1.767597
S1	C16	1.819760
O2	C17	1.444089
O2	C12	1.324657
O3	C12	1.209366
O4	C15	1.212239
O5	C21	1.358529
O5	C20	1.352195
C6	C10	1.507260
C6	C8	1.498693
C6	C9	1.509967
C6	C7	1.516291
C7	H29	1.084352
C7	C11	1.464689
C7	C8	1.516507
C8	H30	1.086020
C8	C12	1.485819
C9	H33	1.091265
C9	H31	1.089976
C9	H32	1.090714
C10	H36	1.091477
C10	H35	1.090406
C10	H34	1.091357
C11	C13	1.338960
C11	H37	1.084510
C13	C14	1.497284
C13	C15	1.473994
C14	H38	1.093252
C14	C16	1.526882
C14	H39	1.089352
C16	H40	1.087423
C16	H41	1.088902
C17	H42	1.089711
C17	H43	1.088156
C17	C18	1.484695
C18	C19	1.432231
C18	C20	1.353052
C19	C21	1.352604
C19	H44	1.078721
C20	H45	1.078705
C21	C22	1.485958
C22	C23	1.511303
C22	H46	1.092070
C22	H47	1.090509
C23	C25	1.391419
C23	C24	1.392852
C24	H48	1.083677
C24	C26	1.387565
C25	H49	1.083643
C25	C27	1.389310
C26	H50	1.082413
C26	C28	1.389207
C27	H51	1.082406
C27	C28	1.388265
C28	H52	1.082268

Solvation input


CPCM Dielectric	-0.04165117Eh
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	-1590.09405708	Eh
Nuclear Repulsion	2856.23865145	Eh
Electronic Energy	-4446.33270853	Eh
One Electron Energy	-7853.59849513	Eh
Two Electron Energy	3407.26578660	Eh
Potential Energy	-3174.31219708	Eh
Kinetic Energy	1584.21814000	Eh
Virial Ratio	2.00370903
Dispersion correction	-0.032602514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.48424	-3.55661	1.92763
y	-5.07544	3.62283	-1.45261
z	16.10376	-15.85489	0.24887
μ [Debye]			6.16761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09405708	Eh
Final Single Point Energy	-1590.12665959
CPCM Dielectric	-0.04165117	Eh
Nuclear Repulsion	2856.23865145	Eh
Dispersion correction	-0.032602514	Eh

Report data

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