Kadethrin_CONF1_water

Title:	Kadethrin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460873
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_CONF1_water
S	-1.534985	-2.105348	1.079124
O	2.529620	1.176960	0.618164
O	2.751511	2.359861	-1.261928
O	0.596576	-2.143770	2.606707
O	-1.491577	2.792202	-0.175964
C	4.537845	-0.780095	-0.685136
C	3.152655	-1.306777	-0.821418
C	3.460935	0.116938	-1.275086
C	5.126499	-0.509674	0.676858
C	5.562005	-1.270342	-1.681094
C	2.293952	-1.602619	0.342363
C	2.891896	1.323691	-0.646413
C	0.961099	-1.635780	0.280783
C	0.107406	-1.275216	-0.890867
C	0.173732	-1.979004	1.482284
C	-1.260253	-1.933042	-0.710305
C	1.835405	2.262954	1.262006
C	0.398871	2.298124	0.875458
C	-0.679017	1.571102	1.480093
C	-0.160835	3.013420	-0.128960
C	-1.806038	1.910211	0.809947
C	-3.240001	1.558611	0.990590
C	-3.808103	0.601991	-0.033313
C	-4.402762	-0.584678	0.386662
C	-3.777984	0.882878	-1.398593
C	-4.939778	-1.479251	-0.530005
C	-4.313440	-0.009745	-2.317747
C	-4.893119	-1.196399	-1.887810
H	2.971207	-1.966841	-1.666569
H	3.528531	0.241569	-2.349253
H	5.610059	-1.415403	1.047425
H	5.891158	0.265888	0.612274
H	4.403014	-0.198841	1.425942
H	6.019480	-2.196958	-1.329813
H	5.117441	-1.467399	-2.657194
H	6.358108	-0.536451	-1.816368
H	2.779167	-1.843297	1.282975
H	0.549661	-1.582809	-1.838648
H	-0.009091	-0.187257	-0.928650
H	-1.290479	-2.924278	-1.159955
H	-2.063810	-1.336629	-1.135006
H	1.939134	2.056536	2.325310
H	2.333007	3.210015	1.053324
H	-0.616445	0.901619	2.323626
H	0.239155	3.708105	-0.850346
H	-3.346197	1.120740	1.983375
H	-3.833490	2.478348	0.996193
H	-4.443527	-0.814515	1.444232
H	-3.340028	1.805867	-1.756903
H	-5.393466	-2.397816	-0.180631
H	-4.279190	0.225121	-3.373871
H	-5.308518	-1.891933	-2.605361

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	1.818577
S1	C15	1.760175
O2	C12	1.323605
O2	C17	1.440781
O3	C12	1.213349
O4	C15	1.212548
O5	C21	1.359711
O5	C20	1.349823
C6	C7	1.488193
C6	C10	1.510357
C6	C9	1.508200
C6	C8	1.520672
C7	H29	1.087607
C7	C11	1.476238
C7	C8	1.525718
C8	H30	1.083484
C8	C12	1.474886
C9	H33	1.086819
C9	H32	1.091041
C9	H31	1.091556
C10	H36	1.091181
C10	H35	1.090523
C10	H34	1.091466
C11	H37	1.085408
C11	C13	1.334687
C13	C15	1.476941
C13	C14	1.493841
C14	C16	1.528342
C14	H39	1.094831
C14	H38	1.090180
C16	H40	1.088874
C16	H41	1.087099
C17	H42	1.088110
C17	C18	1.488048
C17	H43	1.089991
C18	C19	1.433871
C18	C20	1.354169
C19	C21	1.354351
C19	H44	1.078736
C20	H45	1.078414
C21	C22	1.487449
C22	H47	1.094613
C22	H46	1.090243
C22	C23	1.512031
C23	C25	1.394200
C23	C24	1.392186
C24	C26	1.388858
C24	H48	1.083024
C25	C27	1.388644
C25	H49	1.082636
C26	H50	1.082431
C26	C28	1.387738
C27	H51	1.082466
C27	C28	1.388892
C28	H52	1.082221

Solvation input


CPCM Dielectric	-0.03934288Eh
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	-1590.09217421	Eh
Nuclear Repulsion	2884.94716118	Eh
Electronic Energy	-4475.03933539	Eh
One Electron Energy	-7910.12651578	Eh
Two Electron Energy	3435.08718039	Eh
Potential Energy	-3174.31002307	Eh
Kinetic Energy	1584.21784886	Eh
Virial Ratio	2.00370803
Dispersion correction	-0.033844433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.98432	-12.77704	0.20728
y	-4.01218	3.52290	-0.48928
z	-8.64250	7.19381	-1.44869
μ [Debye]			3.92217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09217421	Eh
Final Single Point Energy	-1590.12601865
CPCM Dielectric	-0.03934288	Eh
Nuclear Repulsion	2884.94716118	Eh
Dispersion correction	-0.033844433	Eh

Report data

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