Kadethrin_CONF110_water

Title:	Kadethrin_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418301
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_CONF110_water
S	0.077973	1.412615	-3.771197
O	2.246419	1.403820	0.639072
O	1.862406	0.401438	2.605026
O	-1.133705	-0.498859	-2.438713
O	-1.850112	2.385633	-0.691485
C	2.621039	-2.168376	0.982457
C	2.578410	-1.459388	-0.350009
C	3.080041	-0.748852	0.896701
C	1.324978	-2.517576	1.674234
C	3.694580	-3.214017	1.161773
C	1.306338	-1.070582	-0.984468
C	2.321663	0.386869	1.487749
C	1.228493	-0.248101	-2.034990
C	2.352583	0.464529	-2.715860
C	-0.081656	0.067120	-2.638166
C	1.789223	1.771422	-3.267828
C	1.409875	2.530999	0.964088
C	0.022117	2.274876	0.498169
C	-0.893982	1.277888	0.972822
C	-0.612431	2.905594	-0.515740
C	-2.008010	1.384713	0.212755
C	-3.295141	0.637920	0.196315
C	-3.233584	-0.536404	1.134233
C	-3.696505	-0.425060	2.441185
C	-2.659728	-1.737849	0.725015
C	-3.591302	-1.493017	3.323355
C	-2.553195	-2.807023	1.603424
C	-3.019076	-2.687144	2.906885
H	3.368658	-1.704149	-1.053012
H	4.153441	-0.577046	0.919388
H	0.538339	-1.773576	1.555739
H	0.941093	-3.461744	1.283921
H	1.489085	-2.647966	2.744630
H	3.361031	-4.180197	0.779582
H	4.612290	-2.946427	0.636227
H	3.940495	-3.340559	2.217619
H	0.383781	-1.475934	-0.579967
H	2.735685	-0.145340	-3.538467
H	3.186143	0.667021	-2.044094
H	2.345342	2.135997	-4.127930
H	1.769767	2.550882	-2.506651
H	1.454378	2.743964	2.032114
H	1.844219	3.376193	0.433539
H	-0.739575	0.575355	1.775352
H	-0.326801	3.718371	-1.165169
H	-4.116357	1.303066	0.478685
H	-3.507226	0.299474	-0.821768
H	-4.142669	0.505206	2.772741
H	-2.290112	-1.837626	-0.288407
H	-3.957025	-1.390735	4.336911
H	-2.105685	-3.734182	1.268838
H	-2.937378	-3.520032	3.593057

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	1.766238
S1	C16	1.819478
O2	C12	1.326689
O2	C17	1.440824
O3	C12	1.208072
O4	C15	1.211165
O5	C21	1.358095
O5	C20	1.353920
C6	C10	1.509308
C6	C9	1.510056
C6	C7	1.509949
C6	C8	1.494351
C7	C11	1.473728
C7	C8	1.520125
C7	H29	1.085639
C8	H30	1.087299
C8	C12	1.488065
C9	H32	1.091405
C9	H33	1.090725
C9	H31	1.089210
C10	H36	1.091466
C10	H34	1.091251
C10	H35	1.090869
C11	C13	1.336462
C11	H37	1.085837
C13	C14	1.494993
C13	C15	1.476373
C14	H39	1.089539
C14	H38	1.093339
C14	C16	1.526438
C16	H40	1.087179
C16	H41	1.089645
C17	H43	1.088343
C17	H42	1.089961
C17	C18	1.486120
C18	C19	1.434754
C18	C20	1.352208
C19	C21	1.352838
C19	H44	1.077705
C20	H45	1.078865
C21	C22	1.488179
C22	H47	1.093626
C22	H46	1.093868
C22	C23	1.504166
C23	C25	1.392925
C23	C24	1.390977
C24	C26	1.389181
C24	H48	1.083691
C25	H49	1.083326
C25	C27	1.387835
C26	C28	1.388103
C26	H50	1.082363
C27	C28	1.389398
C27	H51	1.082514
C28	H52	1.082224

Solvation input


CPCM Dielectric	-0.04378638Eh
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	-1590.09370467	Eh
Nuclear Repulsion	2928.47279522	Eh
Electronic Energy	-4518.56649988	Eh
One Electron Energy	-7998.43729983	Eh
Two Electron Energy	3479.87079995	Eh
Potential Energy	-3174.29989507	Eh
Kinetic Energy	1584.20619041	Eh
Virial Ratio	2.00371638
Dispersion correction	-0.035168462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.72796	-7.93680	2.79116
y	-13.94802	14.45669	0.50867
z	10.38571	-10.76215	-0.37645
μ [Debye]			7.27462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09370467	Eh
Final Single Point Energy	-1590.12887313
CPCM Dielectric	-0.04378638	Eh
Nuclear Repulsion	2928.47279522	Eh
Dispersion correction	-0.035168462	Eh

Report data

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