Kadethrin_CONF30_water

Title:	Kadethrin_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460928
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_CONF30_water
S	-1.618055	-3.269963	1.216338
O	2.681197	1.836856	0.456615
O	2.287224	2.653492	-1.580200
O	-0.189841	-1.453859	2.444334
O	-1.489628	3.179791	0.379071
C	3.834058	-0.670169	-0.816204
C	2.356543	-0.910499	-1.017608
C	3.001623	0.422104	-1.427019
C	4.425118	-0.593496	0.570789
C	4.749512	-1.377448	-1.788761
C	1.441739	-1.045976	0.113519
C	2.623580	1.736577	-0.862815
C	0.460057	-1.956620	0.177541
C	0.097338	-2.988623	-0.845858
C	-0.348718	-2.061630	1.407230
C	-1.319402	-3.491121	-0.562509
C	2.101668	3.006941	1.071424
C	0.621361	2.913662	1.008875
C	-0.179451	1.896727	1.619515
C	-0.230198	3.659132	0.268714
C	-1.447433	2.091878	1.196016
C	-2.683473	1.290334	1.344459
C	-3.053720	0.511969	0.097643
C	-4.333275	-0.030754	-0.008607
C	-2.151755	0.293398	-0.940577
C	-4.702323	-0.774663	-1.120147
C	-2.523577	-0.439742	-2.061533
C	-3.798832	-0.978051	-2.156166
H	2.108992	-1.524248	-1.876154
H	3.101053	0.506021	-2.503116
H	5.328410	0.018920	0.562125
H	3.761584	-0.194657	1.331749
H	4.714798	-1.597225	0.887186
H	4.963229	-2.390709	-1.444678
H	4.312308	-1.447299	-2.785099
H	5.699575	-0.847162	-1.876183
H	1.583371	-0.399003	0.970310
H	0.799316	-3.823431	-0.784204
H	0.148873	-2.600855	-1.863279
H	-1.438351	-4.542090	-0.814765
H	-2.067209	-2.919333	-1.107147
H	2.463177	2.975913	2.097253
H	2.476860	3.918437	0.606328
H	0.160025	1.109162	2.272348
H	-0.090367	4.525108	-0.359562
H	-2.529376	0.592938	2.171259
H	-3.526111	1.923038	1.637069
H	-5.048305	0.129444	0.790184
H	-1.146054	0.692977	-0.890214
H	-5.699868	-1.190966	-1.180165
H	-1.808367	-0.592728	-2.859873
H	-4.086009	-1.553377	-3.026767

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	1.762874
S1	C16	1.817251
O2	C12	1.324489
O2	C17	1.443240
O3	C12	1.211821
O4	C15	1.212523
O5	C20	1.352076
O5	C21	1.361152
C6	C9	1.509629
C6	C10	1.511346
C6	C7	1.510421
C6	C8	1.503031
C7	H29	1.084007
C7	C11	1.461051
C7	C8	1.536091
C8	H30	1.083934
C8	C12	1.479555
C9	H33	1.091556
C9	H31	1.091359
C9	H32	1.085546
C10	H36	1.091543
C10	H34	1.091222
C10	H35	1.090282
C11	H37	1.082924
C11	C13	1.340549
C13	C15	1.475561
C13	C14	1.497979
C14	H39	1.090030
C14	C16	1.529687
C14	H38	1.092465
C16	H41	1.087560
C16	H40	1.087344
C17	H43	1.089912
C17	H42	1.088107
C17	C18	1.484561
C18	C19	1.431202
C18	C20	1.352300
C19	C21	1.351005
C19	H44	1.077819
C20	H45	1.078980
C21	C22	1.480643
C22	H46	1.092568
C22	H47	1.093606
C22	C23	1.515746
C23	C24	1.393951
C23	C25	1.392557
C24	H48	1.083973
C24	C26	1.387486
C25	H49	1.083344
C25	C27	1.390068
C26	C28	1.389604
C26	H50	1.082592
C27	C28	1.387446
C27	H51	1.082717
C28	H52	1.082320

Solvation input


CPCM Dielectric	-0.04260511Eh
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	-1590.09391179	Eh
Nuclear Repulsion	2894.20946499	Eh
Electronic Energy	-4484.30337678	Eh
One Electron Energy	-7929.21444394	Eh
Two Electron Energy	3444.91106717	Eh
Potential Energy	-3174.29562774	Eh
Kinetic Energy	1584.20171594	Eh
Virial Ratio	2.00371935
Dispersion correction	-0.033783097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.26871	-12.19286	1.07585
y	-7.98292	6.32246	-1.66046
z	-9.39055	7.97541	-1.41515
μ [Debye]			6.18302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09391179	Eh
Final Single Point Energy	-1590.12769489
CPCM Dielectric	-0.04260511	Eh
Nuclear Repulsion	2894.20946499	Eh
Dispersion correction	-0.033783097	Eh

Report data

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