Kadethrin_CONF173_water

Title:	Kadethrin_CONF173_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460908
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_CONF173_water
S	-1.383737	-3.074309	1.664108
O	2.108897	2.463896	-1.304003
O	3.172033	1.893221	0.574483
O	-0.014030	-1.043115	2.603157
O	-0.864119	2.378725	1.977872
C	3.986060	-0.729030	-0.801325
C	2.486009	-0.899997	-0.921230
C	3.172193	0.412227	-1.321470
C	4.647326	-0.730540	0.556153
C	4.804851	-1.449462	-1.846687
C	1.617736	-0.960018	0.253690
C	2.853730	1.642671	-0.563892
C	0.688755	-1.901410	0.464909
C	0.382657	-3.100996	-0.375729
C	-0.136445	-1.825718	1.686217
C	-1.029389	-3.587877	-0.044734
C	1.441200	3.540529	-0.620067
C	0.349295	2.993185	0.226116
C	-0.765269	2.213817	-0.228042
C	0.239123	3.049700	1.571321
C	-1.468230	1.864555	0.874642
C	-2.709545	1.075576	1.103955
C	-3.289363	0.524978	-0.170060
C	-2.568899	-0.381213	-0.946142
C	-4.560490	0.899441	-0.591398
C	-3.106148	-0.898865	-2.114944
C	-5.104780	0.379367	-1.759710
C	-4.378091	-0.519325	-2.526496
H	2.157891	-1.496620	-1.765075
H	3.200098	0.566055	-2.394638
H	5.561579	-0.135704	0.537204
H	4.023212	-0.359203	1.362813
H	4.929681	-1.753906	0.807951
H	5.776941	-0.968239	-1.969056
H	4.979580	-2.485059	-1.551230
H	4.311708	-1.456506	-2.819194
H	1.722267	-0.190074	1.011154
H	1.102222	-3.891892	-0.150693
H	0.459495	-2.892423	-1.442855
H	-1.115244	-4.669629	-0.113643
H	-1.775774	-3.142484	-0.700015
H	2.144791	4.135945	-0.037051
H	1.051272	4.167523	-1.420112
H	-0.997643	1.955881	-1.248810
H	0.840216	3.511302	2.339124
H	-2.493605	0.255188	1.796683
H	-3.453371	1.702211	1.604081
H	-1.572906	-0.678195	-0.639365
H	-5.133648	1.602823	0.000825
H	-2.529495	-1.598809	-2.706215
H	-6.097395	0.679698	-2.069437
H	-4.799165	-0.923827	-3.437616

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	1.819191
S1	C15	1.764995
O2	C12	1.333023
O2	C17	1.439697
O3	C12	1.208300
O4	C15	1.211706
O5	C21	1.358837
O5	C20	1.353748
C6	C8	1.495125
C6	C7	1.514516
C6	C9	1.509974
C6	C10	1.510703
C7	C11	1.462169
C7	H29	1.084295
C7	C8	1.533940
C8	C12	1.479640
C8	H30	1.084496
C9	H33	1.091057
C9	H31	1.090893
C9	H32	1.085408
C10	H34	1.091563
C10	H35	1.091002
C10	H36	1.090417
C11	C13	1.339342
C11	H37	1.085123
C13	C14	1.496454
C13	C15	1.475899
C14	H38	1.092672
C14	H39	1.090030
C14	C16	1.529864
C16	H40	1.087339
C16	H41	1.088512
C17	H42	1.090627
C17	H43	1.088686
C17	C18	1.485890
C18	C20	1.350892
C18	C19	1.433850
C19	H44	1.078191
C19	C21	1.353532
C20	H45	1.078847
C21	C22	1.488602
C22	H47	1.093652
C22	C23	1.504148
C22	H46	1.095235
C23	C25	1.390508
C23	C24	1.393755
C24	H48	1.083657
C24	C26	1.386614
C25	C27	1.389849
C25	H49	1.083506
C26	C28	1.389699
C26	H50	1.082613
C27	H51	1.082319
C27	C28	1.386970
C28	H52	1.082157

Solvation input


CPCM Dielectric	-0.04728464Eh
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	-1590.09585634	Eh
Nuclear Repulsion	2858.38769009	Eh
Electronic Energy	-4448.48354643	Eh
One Electron Energy	-7857.88092267	Eh
Two Electron Energy	3409.39737624	Eh
Potential Energy	-3174.29613128	Eh
Kinetic Energy	1584.20027494	Eh
Virial Ratio	2.00372149
Dispersion correction	-0.031767870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.12220	-10.87011	0.25209
y	-7.60687	6.29185	-1.31502
z	-14.21759	10.70871	-3.50889
μ [Debye]			9.54617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09585634	Eh
Final Single Point Energy	-1590.12762421
CPCM Dielectric	-0.04728464	Eh
Nuclear Repulsion	2858.38769009	Eh
Dispersion correction	-0.031767870	Eh

Report data

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