Kadethrin_CONF55_water

Title:	Kadethrin_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460938
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_CONF55_water
S	-1.402233	-2.109194	0.992566
O	2.255129	2.151999	-0.722507
O	2.860135	1.010698	1.098402
O	0.742419	-2.732275	2.375272
O	-1.517870	1.605543	1.494616
C	4.629868	-0.716764	-0.740153
C	3.259014	-1.279655	-0.884303
C	3.493350	0.226547	-1.075288
C	5.335773	-0.687358	0.592903
C	5.576242	-0.971862	-1.890734
C	2.438087	-1.734556	0.252768
C	2.868232	1.143384	-0.104634
C	1.115017	-1.889059	0.151761
C	0.277597	-1.648288	-1.062530
C	0.319245	-2.310175	1.321532
C	-1.131247	-1.280102	-0.602821
C	1.537571	3.092777	0.097180
C	0.176939	2.607556	0.467546
C	-1.050619	2.982667	-0.169732
C	-0.176013	1.762789	1.468638
C	-2.047365	2.352298	0.493488
C	-3.520732	2.306830	0.304907
C	-3.974277	1.001088	-0.304039
C	-4.315939	-0.082187	0.499487
C	-4.016249	0.850622	-1.687880
C	-4.698102	-1.291529	-0.068161
C	-4.399587	-0.355130	-2.258014
C	-4.741751	-1.431171	-1.448513
H	3.041289	-1.783859	-1.821185
H	3.450418	0.567499	-2.102622
H	4.678129	-0.609212	1.452854
H	5.917607	-1.603450	0.707503
H	6.034112	0.149872	0.632321
H	6.342257	-0.196397	-1.942044
H	6.080382	-1.931000	-1.761769
H	5.057273	-0.994283	-2.849621
H	2.922006	-1.941858	1.201020
H	0.242800	-2.556875	-1.669581
H	0.681242	-0.854111	-1.691102
H	-1.893749	-1.607431	-1.304834
H	-1.233765	-0.207479	-0.459244
H	2.127210	3.352100	0.976161
H	1.454216	3.984442	-0.520789
H	-1.165469	3.648654	-1.010793
H	0.381888	1.231913	2.222969
H	-4.024280	2.469153	1.261252
H	-3.797866	3.136790	-0.345925
H	-4.289425	0.019396	1.577815
H	-3.750896	1.686819	-2.324345
H	-4.962464	-2.124896	0.569883
H	-4.432729	-0.454205	-3.335446
H	-5.041371	-2.371936	-1.891832

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	1.764114
S1	C16	1.818265
O2	C17	1.439389
O2	C12	1.332279
O3	C12	1.210358
O4	C15	1.211451
O5	C20	1.351289
O5	C21	1.356564
C6	C9	1.508710
C6	C7	1.488914
C6	C10	1.511468
C6	C8	1.514538
C7	H29	1.085990
C7	C11	1.474377
C7	C8	1.536240
C8	H30	1.083285
C8	C12	1.474290
C9	H33	1.090956
C9	H31	1.085412
C9	H32	1.091278
C10	H36	1.090548
C10	H35	1.091208
C10	H34	1.091218
C11	H37	1.084589
C11	C13	1.335885
C13	C15	1.476129
C13	C14	1.494572
C14	C16	1.527002
C14	H38	1.093276
C14	H39	1.090298
C16	H41	1.087035
C16	H40	1.086911
C17	H42	1.089739
C17	H43	1.088072
C17	C18	1.491285
C18	C20	1.356610
C18	C19	1.433084
C19	H44	1.078941
C19	C21	1.353044
C20	H45	1.078007
C21	C22	1.486082
C22	H46	1.092934
C22	C23	1.510457
C22	H47	1.090513
C23	C25	1.392630
C23	C24	1.391356
C24	H48	1.083427
C24	C26	1.389525
C25	H49	1.083847
C25	C27	1.387746
C26	H50	1.082353
C26	C28	1.388084
C27	C28	1.389328
C27	H51	1.082485
C28	H52	1.082286

Solvation input


CPCM Dielectric	-0.04291880Eh
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	-1590.09580206	Eh
Nuclear Repulsion	2865.10207833	Eh
Electronic Energy	-4455.19788038	Eh
One Electron Energy	-7871.00198675	Eh
Two Electron Energy	3415.80410637	Eh
Potential Energy	-3174.31500953	Eh
Kinetic Energy	1584.21920747	Eh
Virial Ratio	2.00370946
Dispersion correction	-0.032674548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.96500	-12.85348	0.11152
y	1.16440	0.41297	1.57737
z	-13.80874	10.17076	-3.63799
μ [Debye]			10.08280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09580206	Eh
Final Single Point Energy	-1590.1284766
CPCM Dielectric	-0.0429188	Eh
Nuclear Repulsion	2865.10207833	Eh
Dispersion correction	-0.032674548	Eh

Report data

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