Kadethrin_CONF179_water

Title:	Kadethrin_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460912
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_CONF179_water
S	-1.343584	-4.209558	-0.561153
O	2.400150	2.560528	-0.148467
O	1.914438	1.035788	1.413784
O	-0.391201	-3.002241	1.567872
O	-1.633061	4.427516	-0.615337
C	4.015395	-0.710062	-0.101169
C	2.698348	-1.048028	-0.749005
C	3.124174	0.412996	-0.567245
C	4.254386	-0.981867	1.363144
C	5.247309	-0.939684	-0.943674
C	1.597981	-1.650351	0.001091
C	2.417720	1.326496	0.352244
C	0.737422	-2.540440	-0.511093
C	0.690509	-3.087566	-1.904456
C	-0.276271	-3.151534	0.371918
C	-0.724968	-3.599206	-2.158625
C	1.718250	3.594112	0.584055
C	0.281144	3.661201	0.211164
C	-0.750630	2.690853	0.442205
C	-0.316604	4.685759	-0.437328
C	-1.887551	3.204860	-0.080907
C	-3.288656	2.707155	-0.155485
C	-3.362674	1.254802	0.226614
C	-3.284388	0.263787	-0.747060
C	-3.464467	0.877117	1.562061
C	-3.309078	-1.078393	-0.394772
C	-3.485570	-0.464683	1.918401
C	-3.407769	-1.446432	0.940343
H	2.770967	-1.365253	-1.782877
H	3.433424	0.886370	-1.491148
H	5.013039	-0.300369	1.750531
H	3.375749	-0.886397	1.993056
H	4.634754	-1.997100	1.483269
H	6.062877	-0.293488	-0.614699
H	5.583800	-1.973553	-0.852021
H	5.064829	-0.738543	-1.999453
H	1.484505	-1.389908	1.045810
H	1.398601	-3.914700	-1.999387
H	0.955932	-2.345504	-2.656808
H	-0.748411	-4.408110	-2.884914
H	-1.384888	-2.803667	-2.502813
H	1.853517	3.450060	1.656048
H	2.221784	4.518407	0.306006
H	-0.653929	1.737207	0.933760
H	0.053301	5.626222	-0.815053
H	-3.928087	3.303260	0.502944
H	-3.671676	2.848075	-1.169590
H	-3.204932	0.545219	-1.790345
H	-3.526598	1.639443	2.329665
H	-3.254588	-1.837045	-1.164747
H	-3.565194	-0.743623	2.961042
H	-3.428007	-2.492748	1.215748

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	1.818552
S1	C15	1.768953
O2	C12	1.331862
O2	C17	1.438705
O3	C12	1.210236
O4	C15	1.210704
O5	C20	1.353305
O5	C21	1.358407
C6	C8	1.507568
C6	C7	1.506162
C6	C9	1.508379
C6	C10	1.510018
C7	C11	1.461590
C7	H29	1.083880
C7	C8	1.532630
C8	H30	1.083197
C8	C12	1.476150
C9	H32	1.085314
C9	H33	1.090783
C9	H31	1.090900
C10	H35	1.091106
C10	H34	1.091304
C10	H36	1.090150
C11	H37	1.082657
C11	C13	1.339833
C13	C14	1.497668
C13	C15	1.476725
C14	H39	1.089559
C14	H38	1.092958
C14	C16	1.526418
C16	H40	1.087369
C16	H41	1.089423
C17	C18	1.486211
C17	H43	1.088659
C17	H42	1.090054
C18	C20	1.351874
C18	C19	1.435100
C19	H44	1.077227
C19	C21	1.352937
C20	H45	1.078877
C21	C22	1.488747
C22	C23	1.503598
C22	H47	1.093148
C22	H46	1.094414
C23	C25	1.391555
C23	C24	1.391503
C24	H48	1.083495
C24	C26	1.387863
C25	H49	1.083613
C25	C27	1.388471
C26	C28	1.388425
C26	H50	1.082305
C27	C28	1.387978
C27	H51	1.082242
C28	H52	1.082144

Solvation input


CPCM Dielectric	-0.04648308Eh
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	-1590.09769284	Eh
Nuclear Repulsion	2778.57016969	Eh
Electronic Energy	-4368.66786253	Eh
One Electron Energy	-7698.78404284	Eh
Two Electron Energy	3330.11618032	Eh
Potential Energy	-3174.30830209	Eh
Kinetic Energy	1584.21060926	Eh
Virial Ratio	2.00371610
Dispersion correction	-0.028232765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.53859	-13.77820	1.76039
y	-2.00297	2.81593	0.81295
z	-5.29980	2.18395	-3.11585
μ [Debye]			9.32822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09769284	Eh
Final Single Point Energy	-1590.1259256
CPCM Dielectric	-0.04648308	Eh
Nuclear Repulsion	2778.57016969	Eh
Dispersion correction	-0.028232765	Eh

Report data

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