Kadethrin_CONF79_water

Title:	Kadethrin_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411420
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_CONF79_water
S	-1.215515	-2.568310	1.575449
O	2.214769	2.300174	-0.640170
O	2.620891	0.896373	1.050551
O	1.182377	-3.158165	2.475695
O	-1.624231	1.963959	1.482073
C	4.349149	-0.646373	-1.037886
C	2.993247	-1.262179	-1.014457
C	3.137411	0.251439	-1.196388
C	5.202093	-0.595860	0.204980
C	5.159319	-0.839086	-2.297517
C	2.389338	-1.824016	0.208207
C	2.651042	1.147748	-0.133083
C	1.083588	-2.081778	0.322270
C	0.016061	-1.806194	-0.687410
C	0.549177	-2.668920	1.567378
C	-1.276761	-1.535901	0.077126
C	1.592827	3.231433	0.264638
C	0.183494	2.844456	0.540895
C	-0.955384	3.118281	-0.283854
C	-0.288496	2.137780	1.595212
C	-2.024901	2.563852	0.330950
C	-3.461421	2.471500	-0.032722
C	-3.829936	1.129743	-0.623421
C	-3.377860	0.777698	-1.893762
C	-4.620426	0.228189	0.080169
C	-3.726337	-0.440815	-2.456660
C	-4.968945	-0.995874	-0.479680
C	-4.528034	-1.331293	-1.751456
H	2.671951	-1.752830	-1.928665
H	2.956323	0.613992	-2.200970
H	5.805486	-1.502816	0.267461
H	5.888014	0.251074	0.155661
H	4.642656	-0.511758	1.132127
H	4.528992	-0.879402	-3.186179
H	5.874450	-0.025635	-2.429316
H	5.722432	-1.772512	-2.245505
H	3.040617	-2.057144	1.043775
H	-0.114749	-2.675616	-1.337187
H	0.258631	-0.955056	-1.324142
H	-2.162544	-1.795937	-0.495932
H	-1.348710	-0.493874	0.381196
H	2.174977	3.323795	1.181105
H	1.633207	4.186372	-0.255693
H	-0.967441	3.666633	-1.212925
H	0.182905	1.723780	2.472444
H	-4.083407	2.674190	0.842111
H	-3.670426	3.259971	-0.757559
H	-2.755224	1.468950	-2.450357
H	-4.976679	0.487221	1.070095
H	-3.374710	-0.695597	-3.448154
H	-5.588726	-1.685258	0.079043
H	-4.802406	-2.281523	-2.190807

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	1.820602
S1	C15	1.767576
O2	C12	1.332500
O2	C17	1.439699
O3	C12	1.210408
O4	C15	1.210513
O5	C20	1.351740
O5	C21	1.358489
C6	C8	1.516410
C6	C9	1.508238
C6	C7	1.489374
C6	C10	1.510028
C7	C11	1.474881
C7	H29	1.086161
C7	C8	1.531314
C8	H30	1.083246
C8	C12	1.473276
C9	H32	1.090971
C9	H33	1.086114
C9	H31	1.091126
C10	H34	1.090256
C10	H36	1.091369
C10	H35	1.091094
C11	H37	1.084752
C11	C13	1.335827
C13	C15	1.476694
C13	C14	1.494996
C14	H38	1.093259
C14	C16	1.526094
C14	H39	1.090277
C16	H40	1.086566
C16	H41	1.087867
C17	C18	1.487376
C17	H42	1.089652
C17	H43	1.088248
C18	C20	1.354160
C18	C19	1.432562
C19	H44	1.078892
C19	C21	1.352495
C20	H45	1.078495
C21	C22	1.484714
C22	H46	1.092375
C22	C23	1.511635
C22	H47	1.091219
C23	C24	1.393583
C23	C25	1.390220
C24	H48	1.084114
C24	C26	1.386746
C25	H49	1.083498
C25	C27	1.390405
C26	H50	1.082412
C26	C28	1.390317
C27	H51	1.082382
C27	C28	1.387200
C28	H52	1.082241

Solvation input


CPCM Dielectric	-0.04370988Eh
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	-1590.09681119	Eh
Nuclear Repulsion	2828.61187759	Eh
Electronic Energy	-4418.70868877	Eh
One Electron Energy	-7797.76603424	Eh
Two Electron Energy	3379.05734547	Eh
Potential Energy	-3174.31901159	Eh
Kinetic Energy	1584.22220040	Eh
Virial Ratio	2.00370820
Dispersion correction	-0.030828531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.04244	-11.29224	-0.24980
y	2.58339	-0.64522	1.93817
z	-15.71972	12.12861	-3.59110
μ [Debye]			10.39186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09681119	Eh
Final Single Point Energy	-1590.12763972
CPCM Dielectric	-0.04370988	Eh
Nuclear Repulsion	2828.61187759	Eh
Dispersion correction	-0.030828531	Eh

Report data

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