Kadethrin_CONF35_water

Title:	Kadethrin_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411433
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_CONF35_water
S	-0.729397	-3.085450	-0.311201
O	2.343066	1.451865	0.606417
O	2.698575	2.040598	-1.516322
O	0.406257	-2.612086	2.010684
O	-1.749501	1.409167	-1.190275
C	4.934598	-0.089658	0.586543
C	3.932016	-1.021923	-0.001833
C	4.087936	0.390449	-0.575025
C	4.776132	0.444241	1.989489
C	6.381243	-0.343100	0.228670
C	2.703180	-1.442514	0.696562
C	2.987272	1.371779	-0.546515
C	1.678140	-2.011114	0.055678
C	1.560338	-2.228010	-1.418980
C	0.518199	-2.529666	0.807971
C	0.074084	-2.328229	-1.756361
C	1.231912	2.359804	0.706904
C	-0.007018	1.776358	0.133603
C	-0.800256	0.719771	0.688543
C	-0.631022	2.146243	-1.008056
C	-1.846958	0.539954	-0.149650
C	-3.042506	-0.339199	-0.109840
C	-4.312342	0.455271	0.076966
C	-4.668837	0.920227	1.340601
C	-5.129932	0.760459	-1.005769
C	-5.822131	1.669976	1.519301
C	-6.285212	1.512145	-0.830584
C	-6.634283	1.969446	0.432156
H	4.317957	-1.776151	-0.682329
H	4.600906	0.420216	-1.528802
H	5.214619	1.439774	2.070994
H	3.750891	0.505339	2.341352
H	5.316108	-0.207498	2.678436
H	6.966053	0.574804	0.307828
H	6.818157	-1.076741	0.908195
H	6.490226	-0.723299	-0.787523
H	2.650854	-1.328498	1.774248
H	2.066313	-3.154883	-1.702516
H	2.019738	-1.419540	-1.988704
H	-0.111991	-2.945431	-2.632064
H	-0.367016	-1.345783	-1.922073
H	1.118873	2.526630	1.776592
H	1.473750	3.315528	0.241514
H	-0.617807	0.179907	1.604585
H	-0.412088	2.893645	-1.754569
H	-3.105950	-0.933418	-1.025417
H	-2.911541	-1.042037	0.713093
H	-4.038434	0.690800	2.192061
H	-4.866861	0.401158	-1.993530
H	-6.088804	2.019930	2.508274
H	-6.913460	1.738523	-1.682403
H	-7.534856	2.553475	0.570369

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	1.765768
S1	C16	1.818640
O2	C17	1.438442
O2	C12	1.323128
O3	C12	1.212926
O4	C15	1.210720
O5	C20	1.351843
O5	C21	1.359386
C6	C8	1.515447
C6	C9	1.509443
C6	C10	1.511651
C6	C7	1.490126
C7	H29	1.086685
C7	C11	1.474683
C7	C8	1.532206
C8	H30	1.083381
C8	C12	1.474884
C9	H32	1.085661
C9	H31	1.090871
C9	H33	1.091323
C10	H35	1.091273
C10	H36	1.090448
C10	H34	1.091245
C11	C13	1.335944
C11	H37	1.084963
C13	C15	1.476585
C13	C14	1.495171
C14	H39	1.090531
C14	H38	1.093388
C14	C16	1.527357
C16	H41	1.089601
C16	H40	1.087390
C17	H42	1.088504
C17	H43	1.090175
C17	C18	1.484598
C18	C19	1.433025
C18	C20	1.352620
C19	C21	1.352955
C19	H44	1.078830
C20	H45	1.078807
C21	C22	1.484530
C22	H47	1.090116
C22	C23	1.509491
C22	H46	1.093345
C23	C25	1.390650
C23	C24	1.392855
C24	C26	1.387135
C24	H48	1.083987
C25	C27	1.389386
C25	H49	1.083501
C26	H50	1.082428
C26	C28	1.389661
C27	H51	1.082376
C27	C28	1.387619
C28	H52	1.082231

Solvation input


CPCM Dielectric	-0.04300688Eh
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	-1590.09397312	Eh
Nuclear Repulsion	2795.48154921	Eh
Electronic Energy	-4385.57552233	Eh
One Electron Energy	-7731.35817047	Eh
Two Electron Energy	3345.78264814	Eh
Potential Energy	-3174.32469017	Eh
Kinetic Energy	1584.23071705	Eh
Virial Ratio	2.00370101
Dispersion correction	-0.030577928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.93723	-13.46308	1.47415
y	3.36578	-3.38142	-0.01564
z	1.13663	-1.95695	-0.82032
μ [Debye]			4.28826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09397312	Eh
Final Single Point Energy	-1590.12455104
CPCM Dielectric	-0.04300688	Eh
Nuclear Repulsion	2795.48154921	Eh
Dispersion correction	-0.030577928	Eh

Report data

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