Kadethrin_CONF49_water

Title:	Kadethrin_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460935
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_CONF49_water
S	-1.621515	-2.033062	-1.900262
O	2.726467	2.343321	0.193157
O	1.865868	0.712828	1.455362
O	-0.627085	-3.047853	0.307464
O	-1.390789	2.365345	-0.883223
C	4.298147	-0.975377	0.511983
C	3.220255	-1.190206	-0.493293
C	3.623497	0.234790	-0.101471
C	4.095628	-1.345012	1.960550
C	5.715256	-1.205715	0.042265
C	1.892701	-1.730066	-0.151939
C	2.653789	1.079404	0.613990
C	0.861955	-1.686149	-1.001731
C	0.850731	-1.050101	-2.354805
C	-0.411191	-2.350145	-0.658613
C	-0.602498	-0.794634	-2.756941
C	1.778009	3.272518	0.732125
C	0.381329	2.957033	0.316192
C	-0.768931	2.920687	1.165072
C	-0.058434	2.613139	-0.916279
C	-1.816650	2.556635	0.389860
C	-3.239801	2.272444	0.697164
C	-3.541250	0.792192	0.782842
C	-2.807485	-0.029032	1.637085
C	-4.573567	0.230683	0.039968
C	-3.104264	-1.378381	1.749663
C	-4.868742	-1.123424	0.145619
C	-4.134610	-1.932127	0.999811
H	3.545460	-1.437189	-1.500116
H	4.204832	0.761347	-0.848392
H	4.406407	-2.380000	2.113715
H	4.718541	-0.718094	2.600202
H	3.071464	-1.256607	2.310572
H	6.420502	-0.619160	0.633152
H	5.984410	-2.257963	0.149303
H	5.846902	-0.932424	-1.005232
H	1.761470	-2.222241	0.805510
H	1.323003	-1.716244	-3.081574
H	1.408396	-0.112376	-2.366482
H	-0.755873	-0.887990	-3.829231
H	-0.937745	0.192544	-2.447095
H	1.851098	3.306353	1.820676
H	2.102646	4.240153	0.351888
H	-0.800876	3.129677	2.222906
H	0.431699	2.503861	-1.871020
H	-3.471705	2.747138	1.652928
H	-3.891127	2.737250	-0.046461
H	-1.998912	0.391000	2.224258
H	-5.152858	0.856610	-0.628475
H	-2.530380	-1.999349	2.425075
H	-5.672517	-1.545050	-0.444173
H	-4.362440	-2.986797	1.083211

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	1.818240
S1	C15	1.762702
O2	C12	1.334117
O2	C17	1.432992
O3	C12	1.209588
O4	C15	1.211079
O5	C20	1.355605
O5	C21	1.355983
C6	C8	1.515250
C6	C10	1.510592
C6	C9	1.508639
C6	C7	1.489491
C7	C11	1.473218
C7	H29	1.086486
C7	C8	1.531908
C8	C12	1.471595
C8	H30	1.083099
C9	H31	1.091441
C9	H33	1.085929
C9	H32	1.090964
C10	H35	1.091388
C10	H36	1.090536
C10	H34	1.091131
C11	C13	1.336605
C11	H37	1.084512
C13	C14	1.495156
C13	C15	1.476320
C14	H38	1.093152
C14	H39	1.091080
C14	C16	1.529330
C16	H40	1.087219
C16	H41	1.087619
C17	H42	1.091526
C17	H43	1.089168
C17	C18	1.491055
C18	C20	1.353011
C18	C19	1.430041
C19	H44	1.078754
C19	C21	1.353219
C20	H45	1.078750
C21	C22	1.483428
C22	H46	1.092062
C22	C23	1.513063
C22	H47	1.092359
C23	C25	1.390263
C23	C24	1.393754
C24	C26	1.386180
C24	H48	1.083969
C25	H49	1.083595
C25	C27	1.389927
C26	C28	1.389434
C26	H50	1.082186
C27	C28	1.386576
C27	H51	1.082440
C28	H52	1.082216

Solvation input


CPCM Dielectric	-0.04900019Eh
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	-1590.09428545	Eh
Nuclear Repulsion	2872.96394283	Eh
Electronic Energy	-4463.05822828	Eh
One Electron Energy	-7888.28359634	Eh
Two Electron Energy	3425.22536806	Eh
Potential Energy	-3174.31912687	Eh
Kinetic Energy	1584.22484142	Eh
Virial Ratio	2.00370493
Dispersion correction	-0.031370071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.49592	-14.25097	2.24495
y	-0.00120	2.10995	2.10875
z	2.31990	-4.14682	-1.82692
μ [Debye]			9.10244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09428545	Eh
Final Single Point Energy	-1590.12565552
CPCM Dielectric	-0.04900019	Eh
Nuclear Repulsion	2872.96394283	Eh
Dispersion correction	-0.031370071	Eh

Report data

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