Kadethrin_CONF90_water

Title:	Kadethrin_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460954
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_CONF90_water
S	-0.798382	-2.874580	1.095728
O	2.418411	1.573083	0.125602
O	2.287728	1.818662	-2.090857
O	0.660942	-1.400871	2.702487
O	-1.777799	0.692410	1.210339
C	4.906147	-0.087227	-0.246050
C	3.752978	-1.025500	-0.345632
C	3.795649	0.227623	-1.229412
C	5.152776	0.740981	0.991750
C	6.192946	-0.532322	-0.903266
C	2.730012	-1.176284	0.706694
C	2.772365	1.283424	-1.115979
C	1.548924	-1.764276	0.492940
C	1.022428	-2.280021	-0.806945
C	0.575478	-1.885826	1.596177
C	-0.072362	-3.307781	-0.515391
C	1.306709	2.457049	0.356022
C	0.035555	1.690140	0.406226
C	-0.654839	1.036066	-0.668041
C	-0.693268	1.438110	1.517559
C	-1.742307	0.444024	-0.123731
C	-2.863004	-0.335245	-0.707641
C	-4.146075	0.459708	-0.730891
C	-5.012084	0.448411	0.358871
C	-4.462790	1.249011	-1.832926
C	-6.172710	1.211109	0.346919
C	-5.623900	2.009395	-1.849442
C	-6.481962	1.994108	-0.757470
H	3.919778	-1.931074	-0.923016
H	4.038302	0.032798	-2.267144
H	4.265866	0.956275	1.580440
H	5.851545	0.210162	1.641118
H	5.614492	1.693278	0.725613
H	6.785513	-1.132872	-0.211199
H	6.010028	-1.133594	-1.794431
H	6.795385	0.328387	-1.198472
H	2.957854	-0.814363	1.703769
H	1.801594	-2.731250	-1.421800
H	0.604282	-1.447222	-1.378804
H	0.331954	-4.316390	-0.449993
H	-0.856300	-3.297984	-1.269047
H	1.508054	2.921930	1.319313
H	1.281938	3.243195	-0.398296
H	-0.380815	1.011744	-1.710611
H	-0.569068	1.718121	2.552127
H	-2.577977	-0.618178	-1.721543
H	-3.004486	-1.261212	-0.144210
H	-4.782077	-0.166146	1.221280
H	-3.795998	1.265311	-2.687119
H	-6.837554	1.191491	1.200884
H	-5.859624	2.613104	-2.716412
H	-7.387741	2.586300	-0.768747

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	1.765099
S1	C16	1.819470
O2	C17	1.438878
O2	C12	1.323144
O3	C12	1.213153
O4	C15	1.210953
O5	C21	1.357460
O5	C20	1.351540
C6	C10	1.511917
C6	C7	1.489990
C6	C8	1.516357
C6	C9	1.509604
C7	H29	1.086857
C7	C11	1.475325
C7	C8	1.534016
C8	H30	1.083386
C8	C12	1.474684
C9	H33	1.091275
C9	H32	1.091662
C9	H31	1.086056
C10	H35	1.090487
C10	H34	1.091216
C10	H36	1.091283
C11	H37	1.084923
C11	C13	1.336561
C13	C14	1.494286
C13	C15	1.476314
C14	H39	1.093354
C14	H38	1.090300
C14	C16	1.529660
C16	H41	1.087498
C16	H40	1.088596
C17	H42	1.088386
C17	H43	1.089787
C17	C18	1.485430
C18	C19	1.434750
C18	C20	1.352687
C19	H44	1.078255
C19	C21	1.352543
C20	H45	1.078964
C21	C22	1.484646
C22	H47	1.093109
C22	C23	1.509557
C22	H46	1.090545
C23	C24	1.392006
C23	C25	1.392045
C24	H48	1.083666
C24	C26	1.388850
C25	C27	1.388032
C25	H49	1.083754
C26	H50	1.082432
C26	C28	1.388668
C27	C28	1.388851
C27	H51	1.082436
C28	H52	1.082245

Solvation input


CPCM Dielectric	-0.04623295Eh
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	-1590.09343492	Eh
Nuclear Repulsion	2825.92482199	Eh
Electronic Energy	-4416.01825691	Eh
One Electron Energy	-7792.71734048	Eh
Two Electron Energy	3376.69908358	Eh
Potential Energy	-3174.31503841	Eh
Kinetic Energy	1584.22160349	Eh
Virial Ratio	2.00370645
Dispersion correction	-0.031498197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.93195	-13.55849	1.37346
y	0.80102	-1.86071	-1.05969
z	-8.34678	6.79730	-1.54948
μ [Debye]			5.91219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09343492	Eh
Final Single Point Energy	-1590.12493312
CPCM Dielectric	-0.04623295	Eh
Nuclear Repulsion	2825.92482199	Eh
Dispersion correction	-0.031498197	Eh

Report data

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