Kadethrin_CONF10_water

Title:	Kadethrin_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460874
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_CONF10_water
S	-1.385215	-2.239409	1.770821
O	2.523226	1.297396	0.414581
O	2.142477	2.249714	-1.568385
O	0.926639	-1.860091	2.957634
O	-1.634015	1.422985	1.687531
C	4.245087	-0.749526	-1.064959
C	2.872155	-1.302883	-0.909113
C	3.062131	0.082073	-1.530458
C	5.066499	-0.360476	0.138514
C	5.084734	-1.315566	-2.186323
C	2.228659	-1.496084	0.404651
C	2.541884	1.313408	-0.907944
C	0.910629	-1.646774	0.556925
C	-0.137404	-1.526326	-0.500887
C	0.341221	-1.891139	1.897740
C	-1.360936	-2.318395	-0.046794
C	1.853122	2.361500	1.117747
C	0.379438	2.159768	1.109819
C	-0.581928	2.626722	0.154853
C	-0.323945	1.435001	2.012117
C	-1.785995	2.154248	0.553762
C	-3.150478	2.252259	-0.023198
C	-3.556208	1.001324	-0.768755
C	-2.941648	0.681824	-1.978000
C	-4.542048	0.154857	-0.274100
C	-3.313621	-0.451767	-2.684553
C	-4.918466	-0.982524	-0.980278
C	-4.308352	-1.287013	-2.188476
H	2.561720	-2.035308	-1.650111
H	2.931315	0.110294	-2.605574
H	5.774021	0.426573	-0.126296
H	4.486677	-0.011220	0.987847
H	5.646238	-1.222739	0.472545
H	5.823865	-0.588087	-2.525653
H	5.621335	-2.203536	-1.847651
H	4.476620	-1.601078	-3.045316
H	2.865146	-1.560823	1.281317
H	0.203551	-1.883974	-1.472666
H	-0.404011	-0.470963	-0.622331
H	-1.296416	-3.362905	-0.347627
H	-2.290347	-1.904713	-0.429928
H	2.244418	2.302094	2.131196
H	2.133050	3.330285	0.704689
H	-0.400030	3.244925	-0.709579
H	-0.036545	0.914208	2.912361
H	-3.877119	2.467853	0.763312
H	-3.161180	3.103955	-0.705527
H	-2.168460	1.330994	-2.373067
H	-5.027868	0.390342	0.665405
H	-2.829918	-0.682268	-3.625092
H	-5.690578	-1.629401	-0.583992
H	-4.602450	-2.170625	-2.739821

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	1.819492
S1	C15	1.765781
O2	C17	1.440763
O2	C12	1.322754
O3	C12	1.213416
O4	C15	1.211220
O5	C20	1.349735
O5	C21	1.357673
C6	C7	1.488433
C6	C10	1.510915
C6	C8	1.519089
C6	C9	1.508120
C7	C11	1.475598
C7	H29	1.087150
C7	C8	1.529792
C8	C12	1.474573
C8	H30	1.083413
C9	H31	1.090944
C9	H32	1.086066
C9	H33	1.091408
C10	H34	1.091185
C10	H36	1.090499
C10	H35	1.091389
C11	H37	1.085288
C11	C13	1.335327
C13	C15	1.477066
C13	C14	1.493937
C14	H38	1.090191
C14	C16	1.526632
C14	H39	1.095271
C16	H40	1.088882
C16	H41	1.087074
C17	H43	1.089734
C17	C18	1.487449
C17	H42	1.087989
C18	C19	1.433259
C18	C20	1.354318
C19	C21	1.353565
C19	H44	1.078195
C20	H45	1.079010
C21	C22	1.484689
C22	H47	1.091363
C22	C23	1.511724
C22	H46	1.092285
C23	C24	1.393570
C23	C25	1.390349
C24	H48	1.084121
C24	C26	1.386582
C25	H49	1.083579
C25	C27	1.390688
C26	H50	1.082457
C26	C28	1.390402
C27	H51	1.082428
C27	C28	1.387334
C28	H52	1.082241

Solvation input


CPCM Dielectric	-0.04133827Eh
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	-1590.09438392	Eh
Nuclear Repulsion	2899.83626628	Eh
Electronic Energy	-4489.93065019	Eh
One Electron Energy	-7940.11885958	Eh
Two Electron Energy	3450.18820939	Eh
Potential Energy	-3174.31427463	Eh
Kinetic Energy	1584.21989071	Eh
Virial Ratio	2.00370813
Dispersion correction	-0.033935191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.05413	-11.86000	0.19413
y	-2.51149	2.04634	-0.46515
z	-14.51944	12.53344	-1.98600
μ [Debye]			5.20805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09438392	Eh
Final Single Point Energy	-1590.12831911
CPCM Dielectric	-0.04133827	Eh
Nuclear Repulsion	2899.83626628	Eh
Dispersion correction	-0.033935191	Eh

Report data

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