Kadethrin_CONF94_water

Title:	Kadethrin_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411406
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_CONF94_water
S	-1.208766	-2.160645	1.340354
O	1.927408	1.521488	-1.511152
O	3.232324	1.914409	0.258455
O	0.761731	-1.349834	2.876696
O	-0.986515	1.583731	1.784391
C	4.820499	-0.612673	-0.513036
C	3.455600	-1.237399	-0.535156
C	3.722273	0.098568	-1.244403
C	5.425528	-0.097436	0.771067
C	5.848718	-1.260537	-1.412325
C	2.547861	-1.232175	0.622253
C	2.976352	1.271098	-0.732031
C	1.278581	-1.645715	0.544131
C	0.582076	-2.179863	-0.667215
C	0.426938	-1.636397	1.749600
C	-0.925684	-2.052310	-0.452611
C	1.033337	2.577649	-1.113954
C	0.028766	2.114392	-0.116298
C	-1.314456	1.700205	-0.399634
C	0.168139	2.014578	1.227509
C	-1.890051	1.398678	0.788329
C	-3.262048	0.987337	1.195581
C	-4.105790	0.597353	0.012880
C	-4.338398	-0.741752	-0.285479
C	-4.660683	1.572440	-0.812920
C	-5.102783	-1.102645	-1.387341
C	-5.423245	1.216245	-1.916533
C	-5.645103	-0.123769	-2.208236
H	3.310928	-2.064961	-1.221925
H	3.730924	0.028653	-2.326697
H	6.132703	0.705951	0.560444
H	4.708459	0.280332	1.493671
H	5.980893	-0.904978	1.250913
H	5.403933	-1.648914	-2.329218
H	6.620284	-0.542124	-1.693775
H	6.336751	-2.090989	-0.899726
H	2.916218	-0.867184	1.575020
H	0.846788	-3.230400	-0.812077
H	0.872728	-1.644483	-1.571408
H	-1.483339	-2.842517	-0.949382
H	-1.299648	-1.090152	-0.798360
H	1.599145	3.434280	-0.748877
H	0.534364	2.876192	-2.033667
H	-1.779711	1.656362	-1.371663
H	0.983114	2.213532	1.904650
H	-3.198961	0.154530	1.899832
H	-3.739172	1.812233	1.735028
H	-3.928335	-1.512221	0.356360
H	-4.496452	2.619947	-0.588727
H	-5.275983	-2.149497	-1.600901
H	-5.848666	1.986165	-2.547152
H	-6.242614	-0.402466	-3.066418

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	1.818405
S1	C15	1.765742
O2	C12	1.330417
O2	C17	1.439655
O3	C12	1.208484
O4	C15	1.210186
O5	C20	1.352395
O5	C21	1.357483
C6	C9	1.510116
C6	C8	1.498954
C6	C7	1.501240
C6	C10	1.511847
C7	C11	1.470922
C7	H29	1.085099
C7	C8	1.535889
C8	C12	1.481131
C8	H30	1.084584
C9	H32	1.085842
C9	H31	1.090820
C9	H33	1.091241
C10	H34	1.090579
C10	H36	1.091139
C10	H35	1.091167
C11	H37	1.084744
C11	C13	1.337232
C13	C14	1.495925
C13	C15	1.475987
C14	H38	1.093017
C14	H39	1.090264
C14	C16	1.528288
C16	H41	1.088641
C16	H40	1.087285
C17	H42	1.089604
C17	H43	1.088106
C17	C18	1.489660
C18	C19	1.433902
C18	C20	1.354697
C19	C21	1.354062
C19	H44	1.078529
C20	H45	1.078094
C21	C22	1.489104
C22	H47	1.095036
C22	H46	1.092482
C22	C23	1.504251
C23	C24	1.391520
C23	C25	1.393071
C24	H48	1.083389
C24	C26	1.388751
C25	H49	1.083746
C25	C27	1.387926
C26	H50	1.082361
C26	C28	1.387868
C27	H51	1.082331
C27	C28	1.389226
C28	H52	1.082205

Solvation input


CPCM Dielectric	-0.04254145Eh
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	-1590.09321018	Eh
Nuclear Repulsion	2851.60582053	Eh
Electronic Energy	-4441.69903072	Eh
One Electron Energy	-7843.95777679	Eh
Two Electron Energy	3402.25874607	Eh
Potential Energy	-3174.30922272	Eh
Kinetic Energy	1584.21601254	Eh
Virial Ratio	2.00370985
Dispersion correction	-0.032384686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.96855	-12.07383	-0.10528
y	-3.23206	2.58273	-0.64932
z	-12.97160	9.34650	-3.62510
μ [Debye]			9.36474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09321018	Eh
Final Single Point Energy	-1590.12559487
CPCM Dielectric	-0.04254145	Eh
Nuclear Repulsion	2851.60582053	Eh
Dispersion correction	-0.032384686	Eh

Report data

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