Kadethrin_CONF114_water

Title:	Kadethrin_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411482
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_CONF114_water
S	-0.683066	-2.894965	-1.412859
O	2.348021	2.005105	-0.737436
O	2.294844	1.611418	1.462749
O	-0.056138	-2.597292	1.123373
O	-1.864186	0.854197	-1.600503
C	4.723826	-0.253589	1.046024
C	3.794428	-0.887594	0.049182
C	4.006520	0.635449	0.078069
C	4.423120	-0.278305	2.525099
C	6.198854	-0.421591	0.759339
C	2.473190	-1.417970	0.412747
C	2.816114	1.461542	0.382852
C	1.620393	-1.939096	-0.475889
C	1.816727	-2.081508	-1.951905
C	0.314947	-2.457900	-0.020564
C	0.436368	-2.095296	-2.603341
C	1.119373	2.753202	-0.680811
C	-0.074737	1.870089	-0.763055
C	-0.678577	1.063737	0.259426
C	-0.839067	1.692931	-1.866245
C	-1.759178	0.472759	-0.301164
C	-2.838308	-0.388167	0.250721
C	-4.046889	0.426569	0.646537
C	-4.213730	0.838982	1.965383
C	-4.992205	0.809586	-0.301221
C	-5.302737	1.618042	2.332367
C	-6.080514	1.591602	0.062135
C	-6.239042	1.998841	1.380543
H	4.256326	-1.363679	-0.808778
H	4.587885	1.007789	-0.758541
H	4.848922	-1.183778	2.959583
H	4.892506	0.573102	3.019634
H	3.367666	-0.260742	2.778705
H	6.774218	0.379262	1.226925
H	6.561860	-1.370209	1.157775
H	6.413144	-0.404258	-0.309922
H	2.165000	-1.374159	1.451727
H	2.334113	-3.019143	-2.168886
H	2.416467	-1.273839	-2.369680
H	0.422672	-2.652303	-3.536840
H	0.073623	-1.086731	-2.794066
H	1.097048	3.378283	0.211746
H	1.157257	3.410582	-1.546962
H	-0.362464	0.952181	1.283689
H	-0.778039	2.089859	-2.867844
H	-3.116718	-1.149797	-0.480669
H	-2.443194	-0.910740	1.121910
H	-3.486435	0.544578	2.712828
H	-4.881763	0.491019	-1.331003
H	-5.420095	1.925786	3.363476
H	-6.807813	1.881185	-0.685340
H	-7.088638	2.605969	1.664817

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	1.819299
S1	C15	1.767920
O2	C12	1.330270
O2	C17	1.439594
O3	C12	1.208455
O4	C15	1.210672
O5	C20	1.350912
O5	C21	1.358235
C6	C9	1.509536
C6	C8	1.497282
C6	C7	1.503142
C6	C10	1.511992
C7	C11	1.469404
C7	H29	1.084482
C7	C8	1.538011
C8	C12	1.480672
C8	H30	1.084684
C9	H33	1.085637
C9	H32	1.090771
C9	H31	1.090855
C10	H35	1.091055
C10	H36	1.090660
C10	H34	1.091351
C11	H37	1.084610
C11	C13	1.337351
C13	C14	1.495811
C13	C15	1.476708
C14	C16	1.526417
C14	H39	1.089290
C14	H38	1.092670
C16	H41	1.088652
C16	H40	1.087136
C17	H42	1.089900
C17	H43	1.088026
C17	C18	1.487465
C18	C19	1.435372
C18	C20	1.353741
C19	H44	1.077723
C19	C21	1.353224
C20	H45	1.079109
C21	C22	1.486705
C22	H47	1.090031
C22	C23	1.510342
C22	H46	1.092027
C23	C24	1.391860
C23	C25	1.392325
C24	C26	1.388362
C24	H48	1.083654
C25	H49	1.083574
C25	C27	1.388522
C26	H50	1.082435
C26	C28	1.388396
C27	H51	1.082377
C27	C28	1.388947
C28	H52	1.082234

Solvation input


CPCM Dielectric	-0.04272128Eh
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	-1590.09493339	Eh
Nuclear Repulsion	2807.81462736	Eh
Electronic Energy	-4397.90956075	Eh
One Electron Energy	-7756.97030917	Eh
Two Electron Energy	3359.06074842	Eh
Potential Energy	-3174.30806232	Eh
Kinetic Energy	1584.21312893	Eh
Virial Ratio	2.00371276
Dispersion correction	-0.030520252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.05682	-13.89212	2.16470
y	3.07157	-2.39799	0.67358
z	3.12013	-5.73407	-2.61393
μ [Debye]			8.79488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09493339	Eh
Final Single Point Energy	-1590.12545364
CPCM Dielectric	-0.04272128	Eh
Nuclear Repulsion	2807.81462736	Eh
Dispersion correction	-0.030520252	Eh

Report data

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