Kadethrin_CONF17_water

Title:	Kadethrin_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411457
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_CONF17_water
S	-1.734389	-3.179919	0.502588
O	2.510061	2.598603	-0.590420
O	3.092448	1.395538	1.202363
O	-0.446483	-1.469598	2.011182
O	-1.757112	3.274165	0.222568
C	4.062100	-0.794724	-0.724421
C	2.581707	-0.850525	-1.013738
C	3.342467	0.487819	-1.009170
C	4.601438	-1.155972	0.639052
C	4.959707	-1.272219	-1.842771
C	1.585815	-1.136969	0.017719
C	2.992617	1.507738	0.002285
C	0.474986	-1.857857	-0.180593
C	0.023257	-2.525118	-1.441610
C	-0.480202	-2.026951	0.933326
C	-0.954137	-3.643687	-1.072352
C	1.884218	3.605135	0.229672
C	0.453784	3.260972	0.446915
C	-0.103025	2.190035	1.223776
C	-0.601481	3.875011	-0.136267
C	-1.442809	2.239034	1.046392
C	-2.545981	1.359636	1.496098
C	-3.110117	0.466725	0.409709
C	-4.318947	-0.189538	0.634581
C	-2.454386	0.253016	-0.798382
C	-4.858183	-1.038194	-0.319802
C	-3.000781	-0.585807	-1.762190
C	-4.200472	-1.238001	-1.526790
H	2.316974	-1.178867	-2.011955
H	3.481312	0.897181	-2.003191
H	5.515328	-0.597720	0.847103
H	3.913929	-0.985178	1.461188
H	4.859272	-2.216083	0.645199
H	5.954100	-0.832040	-1.749373
H	5.070112	-2.357074	-1.808479
H	4.567137	-1.005884	-2.824603
H	1.749311	-0.736391	1.011288
H	0.854588	-2.940448	-2.010605
H	-0.475497	-1.798777	-2.086578
H	-0.440475	-4.594001	-0.936925
H	-1.729290	-3.774822	-1.823940
H	2.428207	3.732225	1.165189
H	1.971272	4.530274	-0.337176
H	0.421085	1.469450	1.830511
H	-0.676483	4.724980	-0.796925
H	-2.166092	0.740346	2.311532
H	-3.355811	1.955398	1.926607
H	-4.845590	-0.031480	1.568974
H	-1.507939	0.738415	-1.004480
H	-5.796596	-1.540662	-0.122394
H	-2.480595	-0.729026	-2.700880
H	-4.622202	-1.894130	-2.277125

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	1.817776
S1	C15	1.757229
O2	C12	1.331971
O2	C17	1.441297
O3	C12	1.209439
O4	C15	1.213900
O5	C21	1.359768
O5	C20	1.351022
C6	C8	1.497955
C6	C7	1.509431
C6	C9	1.510114
C6	C10	1.511425
C7	C11	1.462106
C7	H29	1.083665
C7	C8	1.539461
C8	C12	1.478402
C8	H30	1.083943
C9	H32	1.085240
C9	H33	1.091032
C9	H31	1.090929
C10	H34	1.091466
C10	H35	1.090998
C10	H36	1.090431
C11	C13	1.339010
C11	H37	1.083685
C13	C14	1.496483
C13	C15	1.477089
C14	H38	1.089663
C14	C16	1.530636
C14	H39	1.091930
C16	H40	1.088708
C16	H41	1.087632
C17	C18	1.487207
C17	H43	1.088475
C17	H42	1.089618
C18	C20	1.353044
C18	C19	1.435429
C19	C21	1.352364
C19	H44	1.077990
C20	H45	1.079139
C21	C22	1.480731
C22	H46	1.092139
C22	H47	1.093661
C22	C23	1.515183
C23	C24	1.393743
C23	C25	1.391093
C24	H48	1.084170
C24	C26	1.386304
C25	H49	1.083444
C25	C27	1.389639
C26	H50	1.082619
C26	C28	1.389002
C27	H51	1.082702
C27	C28	1.385651
C28	H52	1.082296

Solvation input


CPCM Dielectric	-0.04367453Eh
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	-1590.09595569	Eh
Nuclear Repulsion	2876.23777634	Eh
Electronic Energy	-4466.33373203	Eh
One Electron Energy	-7894.02797214	Eh
Two Electron Energy	3427.69424011	Eh
Potential Energy	-3174.29733216	Eh
Kinetic Energy	1584.20137647	Eh
Virial Ratio	2.00372085
Dispersion correction	-0.032960819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.14540	-13.22351	0.92188
y	-7.35598	6.70073	-0.65525
z	-10.56425	7.30737	-3.25688
μ [Debye]			8.76331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09595569	Eh
Final Single Point Energy	-1590.12891651
CPCM Dielectric	-0.04367453	Eh
Nuclear Repulsion	2876.23777634	Eh
Dispersion correction	-0.032960819	Eh

Report data

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