Kadethrin_CONF9_water

Title:	Kadethrin_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460953
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_CONF9_water
S	-1.369234	-2.238646	1.836044
O	2.507813	1.290725	0.414131
O	2.131022	2.270529	-1.556411
O	0.971647	-1.879111	2.970254
O	-1.642723	1.412090	1.685889
C	4.207542	-0.750344	-1.103928
C	2.834043	-1.297240	-0.930212
C	3.021847	0.089943	-1.546591
C	5.047245	-0.369169	0.089367
C	5.028970	-1.316955	-2.238266
C	2.214132	-1.497275	0.393573
C	2.520861	1.321610	-0.908473
C	0.899161	-1.644249	0.572779
C	-0.171880	-1.511534	-0.460150
C	0.360741	-1.897570	1.924498
C	-1.391984	-2.295482	0.017209
C	1.847611	2.350106	1.133596
C	0.372945	2.156067	1.125175
C	-0.584353	2.633164	0.171434
C	-0.334042	1.421010	2.016407
C	-1.789733	2.154512	0.558762
C	-3.148615	2.248857	-0.031683
C	-3.532858	1.002635	-0.796841
C	-2.875715	0.685211	-1.984076
C	-4.539101	0.158133	-0.341811
C	-3.223902	-0.445790	-2.706611
C	-4.893058	-0.975857	-1.065099
C	-4.238441	-1.279645	-2.249897
H	2.508348	-2.023685	-1.670594
H	2.874801	0.125708	-2.619443
H	4.481422	-0.010227	0.944031
H	5.620764	-1.237069	0.419442
H	5.760586	0.408928	-0.186215
H	5.767900	-0.592881	-2.585198
H	5.565004	-2.208796	-1.908778
H	4.408228	-1.597036	-3.089958
H	2.867707	-1.570774	1.256836
H	0.143722	-1.867331	-1.441224
H	-0.432610	-0.453872	-0.571460
H	-1.347377	-3.337088	-0.296810
H	-2.326562	-1.867104	-0.335867
H	2.241307	2.274329	2.144983
H	2.132508	3.322471	0.732635
H	-0.398624	3.259996	-0.685869
H	-0.049905	0.891583	2.912642
H	-3.886913	2.449171	0.747959
H	-3.158025	3.108154	-0.704530
H	-2.086368	1.332859	-2.348481
H	-5.057919	0.391594	0.580430
H	-2.705899	-0.675377	-3.628947
H	-5.680966	-1.621721	-0.699445
H	-4.513628	-2.161359	-2.813878

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	1.819865
S1	C15	1.765494
O2	C17	1.440758
O2	C12	1.323029
O3	C12	1.213361
O4	C15	1.211261
O5	C20	1.349803
O5	C21	1.357652
C6	C7	1.488547
C6	C10	1.510799
C6	C8	1.519179
C6	C9	1.508094
C7	C11	1.475368
C7	H29	1.087182
C7	C8	1.529533
C8	C12	1.474851
C8	H30	1.083473
C9	H33	1.090979
C9	H31	1.086023
C9	H32	1.091386
C10	H34	1.091175
C10	H36	1.090479
C10	H35	1.091456
C11	H37	1.085258
C11	C13	1.335240
C13	C15	1.476893
C13	C14	1.493882
C14	H38	1.090276
C14	H39	1.094997
C14	C16	1.526794
C16	H41	1.087017
C16	H40	1.088825
C17	H43	1.089692
C17	C18	1.487401
C17	H42	1.087953
C18	C19	1.433061
C18	C20	1.354413
C19	C21	1.353540
C19	H44	1.078138
C20	H45	1.079011
C21	C22	1.484617
C22	H47	1.091422
C22	C23	1.512011
C22	H46	1.092269
C23	C24	1.393600
C23	C25	1.390238
C24	H48	1.084116
C24	C26	1.386526
C25	H49	1.083607
C25	C27	1.390814
C26	C28	1.390392
C26	H50	1.082470
C27	C28	1.387284
C27	H51	1.082424
C28	H52	1.082230

Solvation input


CPCM Dielectric	-0.04114608Eh
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	-1590.09432554	Eh
Nuclear Repulsion	2902.90830770	Eh
Electronic Energy	-4493.00263324	Eh
One Electron Energy	-7946.18425302	Eh
Two Electron Energy	3453.18161978	Eh
Potential Energy	-3174.31579154	Eh
Kinetic Energy	1584.22146600	Eh
Virial Ratio	2.00370710
Dispersion correction	-0.034093057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.81362	-11.68644	0.12718
y	-2.48891	2.03504	-0.45387
z	-14.79440	12.79559	-1.99881
μ [Debye]			5.21993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09432554	Eh
Final Single Point Energy	-1590.1284186
CPCM Dielectric	-0.04114608	Eh
Nuclear Repulsion	2902.9083077	Eh
Dispersion correction	-0.034093057	Eh

Report data

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