Kadethrin_CONF32_water

Title:	Kadethrin_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460929
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_CONF32_water
S	-0.598242	-0.737170	-3.204970
O	1.994795	1.184211	0.491548
O	3.879620	2.320709	0.860208
O	-0.771741	-2.130374	-0.985227
O	-1.868551	2.066337	-1.331987
C	3.953408	-1.166058	1.323367
C	3.405201	-1.298213	-0.059248
C	4.033760	0.016622	0.375722
C	3.017142	-1.115346	2.505041
C	5.261612	-1.854649	1.624249
C	1.965002	-1.480527	-0.330000
C	3.306140	1.282978	0.605718
C	1.395172	-1.224007	-1.509766
C	2.045245	-0.621266	-2.712846
C	-0.042430	-1.486936	-1.707352
C	0.970649	0.142626	-3.487593
C	1.184979	2.363379	0.646165
C	-0.141304	2.054019	0.058751
C	-1.130118	1.132951	0.537368
C	-0.645779	2.581806	-1.079310
C	-2.154523	1.176437	-0.347342
C	-3.441968	0.438599	-0.466028
C	-3.928362	-0.064549	0.865552
C	-4.697861	0.757344	1.685266
C	-3.609703	-1.344346	1.307705
C	-5.145914	0.307518	2.918705
C	-4.054623	-1.796944	2.543634
C	-4.824807	-0.972785	3.351938
H	4.038622	-1.825958	-0.767861
H	5.023811	0.205415	-0.023686
H	3.480268	-0.569041	3.328232
H	2.060304	-0.641498	2.294619
H	2.808677	-2.126392	2.858933
H	5.793533	-1.348837	2.431760
H	5.086409	-2.885786	1.936137
H	5.917445	-1.876792	0.753401
H	1.347328	-1.879112	0.468956
H	2.464449	-1.408039	-3.345434
H	2.861462	0.049671	-2.443420
H	1.172506	0.173843	-4.555583
H	0.863815	1.163158	-3.123135
H	1.113039	2.607708	1.707713
H	1.639715	3.209440	0.129400
H	-1.073511	0.522819	1.425244
H	-0.270267	3.318778	-1.772239
H	-4.192097	1.097857	-0.909484
H	-3.319876	-0.398924	-1.160315
H	-4.953800	1.755882	1.350583
H	-3.014474	-1.995099	0.678728
H	-5.749894	0.955637	3.540618
H	-3.802582	-2.796928	2.872255
H	-5.176479	-1.326152	4.312447

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	1.820806
S1	C15	1.764635
O2	C12	1.320006
O2	C17	1.438800
O3	C12	1.212654
O4	C15	1.211351
O5	C20	1.350824
O5	C21	1.357655
C6	C9	1.508482
C6	C10	1.508670
C6	C7	1.493191
C6	C8	1.517636
C7	H29	1.087138
C7	C11	1.476725
C7	C8	1.520880
C8	H30	1.084145
C8	C12	1.478508
C9	H32	1.088278
C9	H31	1.091136
C9	H33	1.091289
C10	H36	1.090405
C10	H35	1.091427
C10	H34	1.091265
C11	C13	1.335049
C11	H37	1.085690
C13	C14	1.494421
C13	C15	1.474745
C14	H39	1.090393
C14	H38	1.093120
C14	C16	1.529222
C16	H41	1.088912
C16	H40	1.087347
C17	H42	1.091676
C17	H43	1.090711
C17	C18	1.483167
C18	C19	1.433595
C18	C20	1.352123
C19	H44	1.078791
C19	C21	1.354256
C20	H45	1.079022
C21	C22	1.488626
C22	H46	1.092688
C22	C23	1.504275
C22	H47	1.094708
C23	C25	1.391015
C23	C24	1.392684
C24	H48	1.083788
C24	C26	1.387251
C25	C27	1.389359
C25	H49	1.083231
C26	C28	1.389236
C26	H50	1.082417
C27	H51	1.082351
C27	C28	1.387724
C28	H52	1.082183

Solvation input


CPCM Dielectric	-0.04395138Eh
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	-1590.09385734	Eh
Nuclear Repulsion	2837.55030655	Eh
Electronic Energy	-4427.64416389	Eh
One Electron Energy	-7815.89749514	Eh
Two Electron Energy	3388.25333125	Eh
Potential Energy	-3174.31112576	Eh
Kinetic Energy	1584.21726842	Eh
Virial Ratio	2.00370946
Dispersion correction	-0.031616628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.88938	-11.37043	1.51895
y	-5.53256	5.63172	0.09916
z	11.45161	-12.04594	-0.59433
μ [Debye]			4.15354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09385734	Eh
Final Single Point Energy	-1590.12547397
CPCM Dielectric	-0.04395138	Eh
Nuclear Repulsion	2837.55030655	Eh
Dispersion correction	-0.031616628	Eh

Report data

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