Kadethrin_CONF18_water

Title:	Kadethrin_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418267
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_CONF18_water
S	-1.698467	-3.303606	0.771049
O	2.552187	2.600199	-0.518092
O	3.118521	1.356842	1.252454
O	-0.486594	-1.439976	2.162076
O	-1.698736	3.409730	0.211787
C	3.944734	-0.857313	-0.738448
C	2.450951	-0.841092	-0.963052
C	3.270952	0.458646	-0.974857
C	4.514048	-1.269862	0.596781
C	4.767373	-1.360124	-1.902161
C	1.498463	-1.116117	0.111790
C	2.998996	1.483926	0.055725
C	0.416042	-1.891996	-0.025212
C	-0.027237	-2.637775	-1.244116
C	-0.504182	-2.054161	1.116051
C	-0.929001	-3.792012	-0.802719
C	1.950332	3.610761	0.313259
C	0.503663	3.312213	0.485944
C	-0.105726	2.225744	1.198014
C	-0.516785	3.987719	-0.091646
C	-1.438513	2.326530	0.990967
C	-2.578560	1.454944	1.356287
C	-3.049702	0.545968	0.238059
C	-2.371266	0.426176	-0.970744
C	-4.201010	-0.216283	0.431686
C	-2.839649	-0.425212	-1.965532
C	-4.660838	-1.076910	-0.552487
C	-3.982211	-1.182896	-1.760416
H	2.127026	-1.146479	-1.950916
H	3.387277	0.874757	-1.968982
H	3.897080	-1.011136	1.451237
H	4.647554	-2.352852	0.605031
H	5.496260	-0.818799	0.745981
H	4.838350	-2.448638	-1.879490
H	4.335408	-1.073144	-2.861489
H	5.781050	-0.957866	-1.858108
H	1.674578	-0.668385	1.082852
H	0.813453	-3.030131	-1.815447
H	-0.583475	-1.969674	-1.904900
H	-0.359068	-4.704976	-0.639572
H	-1.712225	-3.999030	-1.528026
H	2.475638	3.693588	1.264176
H	2.084385	4.545902	-0.227282
H	0.380326	1.459143	1.780158
H	-0.546120	4.869767	-0.712635
H	-2.276811	0.845172	2.210304
H	-3.420743	2.059542	1.703856
H	-1.466406	0.992727	-1.153996
H	-4.741112	-0.136292	1.368160
H	-2.303765	-0.492282	-2.903981
H	-5.552143	-1.665906	-0.377822
H	-4.342440	-1.848705	-2.533986

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	1.818616
S1	C15	1.762514
O2	C12	1.332280
O2	C17	1.440350
O3	C12	1.209379
O4	C15	1.213137
O5	C21	1.359470
O5	C20	1.350241
C6	C7	1.510661
C6	C9	1.509023
C6	C10	1.511219
C6	C8	1.497204
C7	C8	1.536834
C7	H29	1.083542
C7	C11	1.462244
C8	C12	1.478938
C8	H30	1.083958
C9	H31	1.085211
C9	H32	1.091219
C9	H33	1.091082
C10	H36	1.091464
C10	H34	1.091061
C10	H35	1.090533
C11	C13	1.338803
C11	H37	1.083717
C13	C14	1.496132
C13	C15	1.474988
C14	H38	1.089551
C14	C16	1.529795
C14	H39	1.091968
C16	H40	1.088551
C16	H41	1.087367
C17	C18	1.487213
C17	H43	1.088413
C17	H42	1.089518
C18	C20	1.353230
C18	C19	1.434857
C19	C21	1.352534
C19	H44	1.078339
C20	H45	1.079118
C21	C22	1.480820
C22	H46	1.091888
C22	H47	1.093442
C22	C23	1.516129
C23	C25	1.394284
C23	C24	1.391341
C24	H48	1.083205
C24	C26	1.390628
C25	H49	1.084017
C25	C27	1.385899
C26	H50	1.082754
C26	C28	1.386220
C27	H51	1.082520
C27	C28	1.389554
C28	H52	1.082348

Solvation input


CPCM Dielectric	-0.04305618Eh
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	-1590.09592267	Eh
Nuclear Repulsion	2870.70706314	Eh
Electronic Energy	-4460.80298581	Eh
One Electron Energy	-7882.85692493	Eh
Two Electron Energy	3422.05393912	Eh
Potential Energy	-3174.29321233	Eh
Kinetic Energy	1584.19728966	Eh
Virial Ratio	2.00372342
Dispersion correction	-0.032683094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.52405	-12.63401	0.89004
y	-7.85812	7.13587	-0.72225
z	-11.39135	8.13973	-3.25162
μ [Debye]			8.76343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09592267	Eh
Final Single Point Energy	-1590.12860576
CPCM Dielectric	-0.04305618	Eh
Nuclear Repulsion	2870.70706314	Eh
Dispersion correction	-0.032683094	Eh

Report data

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