Kadethrin_CONF150_water

Title:	Kadethrin_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411464
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_CONF150_water
S	-0.793704	-3.143516	0.275816
O	2.243589	2.078992	-1.187274
O	2.837472	1.989257	0.965393
O	0.428246	-1.894310	2.237500
O	-1.432236	0.777292	0.860222
C	4.956736	-0.099952	0.167377
C	3.731948	-0.808834	-0.348396
C	3.996305	0.671571	-0.680843
C	5.154451	0.163528	1.640869
C	6.251370	-0.458111	-0.526221
C	2.590961	-1.147094	0.506874
C	3.001867	1.645827	-0.181620
C	1.560605	-1.903980	0.111368
C	1.360998	-2.552749	-1.222508
C	0.474860	-2.199909	1.066840
C	-0.130641	-2.838160	-1.390457
C	1.067511	2.838596	-0.852049
C	-0.034086	1.940507	-0.411422
C	-0.939367	1.213501	-1.252395
C	-0.380043	1.624198	0.859230
C	-1.773386	0.533406	-0.431397
C	-2.985598	-0.291220	-0.675165
C	-4.248363	0.463641	-0.331400
C	-4.734246	0.479953	0.973544
C	-4.927996	1.184643	-1.309100
C	-5.873587	1.205586	1.295264
C	-6.070046	1.907693	-0.991408
C	-6.545199	1.921993	0.313384
H	3.881420	-1.466902	-1.196478
H	4.285179	0.835144	-1.713102
H	4.240600	0.312355	2.206475
H	5.682029	-0.680727	2.085946
H	5.775930	1.048520	1.784003
H	6.974195	0.354260	-0.431548
H	6.691402	-1.350118	-0.077798
H	6.107622	-0.653307	-1.589437
H	2.573091	-0.759174	1.519441
H	1.919809	-3.490069	-1.265691
H	1.712252	-1.926797	-2.042302
H	-0.316632	-3.709969	-2.012950
H	-0.657316	-1.986008	-1.819288
H	1.297546	3.594361	-0.102114
H	0.799666	3.351369	-1.773198
H	-0.975044	1.223812	-2.330669
H	0.005325	1.919752	1.822351
H	-2.991712	-0.572436	-1.728642
H	-2.932965	-1.216545	-0.096579
H	-4.222728	-0.084229	1.744389
H	-4.561967	1.178007	-2.329210
H	-6.239148	1.208640	2.314192
H	-6.589593	2.459761	-1.764164
H	-7.435115	2.485138	0.562997

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	1.767871
S1	C16	1.819165
O2	C12	1.331900
O2	C17	1.439630
O3	C12	1.208556
O4	C15	1.210788
O5	C21	1.357992
O5	C20	1.350689
C6	C9	1.509865
C6	C8	1.495711
C6	C7	1.506201
C6	C10	1.511765
C7	C11	1.465523
C7	H29	1.083807
C7	C8	1.540131
C8	C12	1.478954
C8	H30	1.084326
C9	H31	1.084981
C9	H33	1.090841
C9	H32	1.090504
C10	H36	1.090501
C10	H35	1.091049
C10	H34	1.091506
C11	H37	1.084478
C11	C13	1.338258
C13	C15	1.476260
C13	C14	1.496653
C14	H39	1.089613
C14	H38	1.092110
C14	C16	1.527957
C16	H41	1.089700
C16	H40	1.087263
C17	H43	1.087747
C17	H42	1.089266
C17	C18	1.488030
C18	C19	1.433634
C18	C20	1.354361
C19	H44	1.078913
C19	C21	1.353571
C20	H45	1.078639
C21	C22	1.486233
C22	C23	1.510816
C22	H46	1.090382
C22	H47	1.092592
C23	C24	1.392561
C23	C25	1.391992
C24	H48	1.083584
C24	C26	1.388577
C25	H49	1.083811
C25	C27	1.388527
C26	C28	1.388665
C26	H50	1.082524
C27	C28	1.388689
C27	H51	1.082525
C28	H52	1.082307

Solvation input


CPCM Dielectric	-0.04719787Eh
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	-1590.09550100	Eh
Nuclear Repulsion	2797.79873636	Eh
Electronic Energy	-4387.89423735	Eh
One Electron Energy	-7736.89392273	Eh
Two Electron Energy	3348.99968538	Eh
Potential Energy	-3174.30885094	Eh
Kinetic Energy	1584.21334994	Eh
Virial Ratio	2.00371298
Dispersion correction	-0.029914891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.12495	-12.97573	1.14922
y	1.25538	-1.53414	-0.27876
z	-7.83073	4.09679	-3.73393
μ [Debye]			9.95550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.095501	Eh
Final Single Point Energy	-1590.12541589
CPCM Dielectric	-0.04719787	Eh
Nuclear Repulsion	2797.79873636	Eh
Dispersion correction	-0.029914891	Eh

Report data

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