Kadethrin_CONF148_water

Title:	Kadethrin_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460898
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_CONF148_water
S	-0.805767	-3.186729	0.206673
O	2.264633	2.158021	-1.141586
O	2.842547	2.024529	1.013396
O	0.331418	-1.832759	2.150574
O	-1.425149	0.789386	0.830423
C	4.918763	-0.103676	0.189799
C	3.686288	-0.768514	-0.370558
C	3.991177	0.715672	-0.647426
C	5.095746	0.102602	1.674795
C	6.216476	-0.469413	-0.494073
C	2.526714	-1.106872	0.456965
C	3.008418	1.696666	-0.137876
C	1.524204	-1.899676	0.059153
C	1.377493	-2.607593	-1.250994
C	0.419028	-2.184533	0.995557
C	-0.103151	-2.927400	-1.450364
C	1.083014	2.906379	-0.800895
C	-0.016704	1.989940	-0.395089
C	-0.900853	1.271565	-1.264862
C	-0.380845	1.645503	0.862992
C	-1.741419	0.567590	-0.471517
C	-2.945497	-0.256632	-0.749485
C	-4.205107	0.460719	-0.324366
C	-4.762942	0.237646	0.930755
C	-4.801743	1.393884	-1.168331
C	-5.896465	0.932034	1.334834
C	-5.935414	2.087224	-0.768671
C	-6.485126	1.859901	0.486802
H	3.837030	-1.403410	-1.235890
H	4.302629	0.903760	-1.669024
H	5.748791	0.956911	1.858342
H	4.177040	0.270585	2.227454
H	5.579961	-0.776943	2.101485
H	6.627668	-1.387118	-0.071236
H	6.086176	-0.622614	-1.565950
H	6.955869	0.321827	-0.358389
H	2.466689	-0.683958	1.453540
H	1.954164	-3.535699	-1.237783
H	1.742136	-2.010920	-2.086908
H	-0.255023	-3.823657	-2.046521
H	-0.632691	-2.100786	-1.922866
H	1.300517	3.644133	-0.029006
H	0.822418	3.441304	-1.712120
H	-0.919724	1.301339	-2.343206
H	-0.016257	1.926427	1.838381
H	-2.970200	-0.462068	-1.820508
H	-2.872392	-1.220157	-0.239072
H	-4.311474	-0.488368	1.596414
H	-4.376030	1.578114	-2.147872
H	-6.319764	0.747135	2.313689
H	-6.391022	2.805304	-1.438199
H	-7.369038	2.400101	0.800197

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	1.768292
S1	C16	1.818431
O2	C12	1.331728
O2	C17	1.439560
O3	C12	1.208484
O4	C15	1.210572
O5	C20	1.350766
O5	C21	1.358038
C6	C9	1.509664
C6	C8	1.494220
C6	C7	1.508312
C6	C10	1.511788
C7	C11	1.464204
C7	H29	1.083797
C7	C8	1.540267
C8	C12	1.479123
C8	H30	1.084455
C9	H32	1.085205
C9	H31	1.090872
C9	H33	1.090930
C10	H35	1.090582
C10	H34	1.090895
C10	H36	1.091409
C11	H37	1.084261
C11	C13	1.338588
C13	C15	1.476282
C13	C14	1.496381
C14	H39	1.089833
C14	H38	1.092751
C14	C16	1.527852
C16	H41	1.089478
C16	H40	1.087081
C17	H43	1.088295
C17	H42	1.089679
C17	C18	1.487924
C18	C20	1.354254
C18	C19	1.433278
C19	H44	1.078920
C19	C21	1.353340
C20	H45	1.078530
C21	C22	1.485400
C22	C23	1.510608
C22	H46	1.090827
C22	H47	1.092816
C23	C24	1.391499
C23	C25	1.392497
C24	H48	1.083523
C24	C26	1.389363
C25	H49	1.083823
C25	C27	1.387681
C26	C28	1.388026
C26	H50	1.082371
C27	H51	1.082352
C27	C28	1.389270
C28	H52	1.082281

Solvation input


CPCM Dielectric	-0.04767462Eh
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	-1590.09570977	Eh
Nuclear Repulsion	2799.97623858	Eh
Electronic Energy	-4390.07194835	Eh
One Electron Energy	-7741.37772119	Eh
Two Electron Energy	3351.30577284	Eh
Potential Energy	-3174.31428809	Eh
Kinetic Energy	1584.21857832	Eh
Virial Ratio	2.00370980
Dispersion correction	-0.029866127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.21668	-12.98339	1.23329
y	0.87554	-1.19219	-0.31665
z	-7.49361	3.78220	-3.71141
μ [Debye]			9.97338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09570977	Eh
Final Single Point Energy	-1590.1255759
CPCM Dielectric	-0.04767462	Eh
Nuclear Repulsion	2799.97623858	Eh
Dispersion correction	-0.029866127	Eh

Report data

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