Kadethrin_CONF146_water

Title:	Kadethrin_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418283
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_CONF146_water
S	-1.343675	-3.827299	0.312284
O	2.353344	2.597380	-0.482337
O	2.584937	1.205368	1.248128
O	0.233754	-2.721963	2.097243
O	-1.512762	2.552821	1.651982
C	4.153719	-0.614801	-0.716317
C	2.717809	-0.974295	-0.993189
C	3.168855	0.494015	-0.973248
C	4.774586	-0.845166	0.639609
C	5.124025	-0.873869	-1.844953
C	1.830126	-1.521090	0.031211
C	2.684908	1.427916	0.063467
C	0.848988	-2.400110	-0.210989
C	0.442591	-3.009221	-1.517095
C	0.031454	-2.894806	0.915871
C	-1.038718	-3.362867	-1.419947
C	1.756608	3.591111	0.371920
C	0.331898	3.269503	0.648141
C	-0.774727	3.406650	-0.252697
C	-0.181650	2.743428	1.783796
C	-1.868883	2.959249	0.405216
C	-3.291556	2.784653	0.013096
C	-3.622836	1.330677	-0.228207
C	-4.060067	0.513997	0.810855
C	-3.450472	0.773378	-1.492476
C	-4.315384	-0.833500	0.591813
C	-3.710389	-0.571516	-1.715625
C	-4.141302	-1.380899	-0.672065
H	2.524475	-1.328786	-1.998926
H	3.220210	0.938542	-1.959956
H	5.588494	-0.136936	0.801817
H	4.089480	-0.756318	1.476233
H	5.202570	-1.848120	0.670997
H	5.997069	-0.225282	-1.755289
H	5.472518	-1.907508	-1.818460
H	4.673820	-0.696593	-2.821794
H	1.972756	-1.203764	1.056944
H	1.024775	-3.917137	-1.694979
H	0.609643	-2.344944	-2.364195
H	-1.312239	-4.193279	-2.066177
H	-1.669684	-2.509088	-1.661836
H	2.329888	3.701274	1.292625
H	1.844288	4.518627	-0.190750
H	-0.749342	3.791818	-1.260069
H	0.257728	2.472323	2.730895
H	-3.947861	3.197758	0.783443
H	-3.462435	3.363325	-0.895285
H	-4.206165	0.934404	1.798715
H	-3.111745	1.398690	-2.310170
H	-4.652936	-1.456660	1.409869
H	-3.577768	-0.987486	-2.706079
H	-4.341497	-2.430513	-0.843725

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	1.767722
S1	C16	1.819154
O2	C17	1.439913
O2	C12	1.332472
O3	C12	1.209522
O4	C15	1.210966
O5	C21	1.358835
O5	C20	1.351135
C6	C8	1.505139
C6	C7	1.505899
C6	C9	1.508999
C6	C10	1.510771
C7	C11	1.461630
C7	H29	1.083766
C7	C8	1.536156
C8	H30	1.083436
C8	C12	1.476873
C9	H32	1.084990
C9	H33	1.090904
C9	H31	1.091030
C10	H35	1.091127
C10	H34	1.091288
C10	H36	1.090105
C11	H37	1.083128
C11	C13	1.339391
C13	C14	1.497360
C13	C15	1.477464
C14	H39	1.089380
C14	H38	1.093111
C14	C16	1.526034
C16	H41	1.088837
C16	H40	1.087203
C17	C18	1.486448
C17	H43	1.088380
C17	H42	1.090176
C18	C20	1.352848
C18	C19	1.433505
C19	C21	1.352847
C19	H44	1.078794
C20	H45	1.078679
C21	C22	1.486015
C22	H47	1.090512
C22	C23	1.510636
C22	H46	1.093081
C23	C25	1.392360
C23	C24	1.392044
C24	C26	1.388854
C24	H48	1.083492
C25	H49	1.083686
C25	C27	1.387837
C26	C28	1.388286
C26	H50	1.082352
C27	C28	1.389174
C27	H51	1.082413
C28	H52	1.082236

Solvation input


CPCM Dielectric	-0.04807312Eh
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	-1590.09753346	Eh
Nuclear Repulsion	2776.02942493	Eh
Electronic Energy	-4366.12695839	Eh
One Electron Energy	-7693.66462656	Eh
Two Electron Energy	3327.53766817	Eh
Potential Energy	-3174.30414887	Eh
Kinetic Energy	1584.20661541	Eh
Virial Ratio	2.00371853
Dispersion correction	-0.027322012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.11750	-12.40218	0.71532
y	-0.33625	1.22990	0.89365
z	-13.30321	9.43657	-3.86664
μ [Debye]			10.24983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09753346	Eh
Final Single Point Energy	-1590.12485547
CPCM Dielectric	-0.04807312	Eh
Nuclear Repulsion	2776.02942493	Eh
Dispersion correction	-0.027322012	Eh

Report data

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