Kadethrin_CONF131_water

Title:	Kadethrin_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460890
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_CONF131_water
S	-1.397296	-2.406675	-0.896778
O	2.030170	1.109129	-1.516626
O	3.307334	2.382043	-0.191724
O	-0.520807	-1.788420	1.506968
O	-0.709362	2.560667	1.574195
C	4.569964	-0.372924	0.583726
C	3.492916	-1.177386	-0.104276
C	3.978056	0.140366	-0.687619
C	4.269278	0.305187	1.898358
C	5.974437	-0.919612	0.502047
C	2.128348	-1.295212	0.433409
C	3.084914	1.330024	-0.742471
C	1.125007	-1.854508	-0.250046
C	1.174250	-2.382253	-1.648649
C	-0.221892	-1.958085	0.345126
C	-0.208746	-2.161394	-2.253411
C	1.033365	2.146589	-1.620805
C	0.135705	2.144758	-0.434511
C	-1.049483	1.358240	-0.253200
C	0.288341	2.852483	0.710592
C	-1.522794	1.646806	0.982233
C	-2.682075	1.164682	1.782054
C	-3.760828	0.562411	0.921607
C	-4.530114	1.378096	0.092258
C	-4.014340	-0.804181	0.937812
C	-5.530652	0.838924	-0.701812
C	-5.017660	-1.348625	0.143705
C	-5.777412	-0.529971	-0.678490
H	3.828056	-2.044799	-0.664179
H	4.578727	0.045391	-1.589017
H	3.255954	0.695619	1.979109
H	4.413896	-0.400089	2.718385
H	4.952407	1.140492	2.058332
H	6.155683	-1.641338	1.300352
H	6.159122	-1.420739	-0.449202
H	6.708885	-0.118550	0.604030
H	1.924441	-0.905335	1.425832
H	1.408003	-3.450437	-1.640830
H	1.932491	-1.885595	-2.253740
H	-0.433157	-2.859160	-3.056682
H	-0.317288	-1.143783	-2.629397
H	1.509160	3.116079	-1.769048
H	0.478524	1.901329	-2.524218
H	-1.488078	0.677660	-0.966762
H	1.013811	3.580635	1.037808
H	-2.343690	0.429761	2.518956
H	-3.091942	2.002138	2.353977
H	-4.344533	2.446106	0.071250
H	-3.422601	-1.451007	1.574734
H	-6.121124	1.486191	-1.338032
H	-5.201117	-2.415405	0.167022
H	-6.558793	-0.952343	-1.297464

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	1.820238
S1	C15	1.767805
O2	C12	1.326874
O2	C17	1.442497
O3	C12	1.208113
O4	C15	1.211616
O5	C21	1.359129
O5	C20	1.351436
C6	C9	1.509471
C6	C8	1.493365
C6	C7	1.510145
C6	C10	1.509332
C7	C11	1.471405
C7	H29	1.085456
C7	C8	1.520566
C8	C12	1.488623
C8	H30	1.087357
C9	H33	1.090867
C9	H31	1.088937
C9	H32	1.091225
C10	H34	1.091343
C10	H35	1.090922
C10	H36	1.091565
C11	H37	1.085581
C11	C13	1.336644
C13	C14	1.495670
C13	C15	1.476176
C14	H39	1.089832
C14	H38	1.093489
C14	C16	1.525514
C16	H40	1.087420
C16	H41	1.090266
C17	H43	1.088189
C17	H42	1.090077
C17	C18	1.487646
C18	C19	1.433930
C18	C20	1.354782
C19	H44	1.079224
C19	C21	1.354101
C20	H45	1.078695
C21	C22	1.488654
C22	C23	1.505592
C22	H47	1.093810
C22	H46	1.094366
C23	C24	1.394619
C23	C25	1.390002
C24	C26	1.386481
C24	H48	1.084217
C25	C27	1.390567
C25	H49	1.083609
C26	H50	1.082769
C26	C28	1.391153
C27	H51	1.082691
C27	C28	1.386875
C28	H52	1.082628

Solvation input


CPCM Dielectric	-0.04246645Eh
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	-1590.09173434	Eh
Nuclear Repulsion	2862.66745773	Eh
Electronic Energy	-4452.75919207	Eh
One Electron Energy	-7866.77585649	Eh
Two Electron Energy	3414.01666442	Eh
Potential Energy	-3174.28199663	Eh
Kinetic Energy	1584.19026229	Eh
Virial Ratio	2.00372523
Dispersion correction	-0.032524401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.21283	-12.95139	1.26144
y	-2.87530	2.04291	-0.83239
z	-1.62543	-0.96586	-2.59129
μ [Debye]			7.62492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09173434	Eh
Final Single Point Energy	-1590.12425874
CPCM Dielectric	-0.04246645	Eh
Nuclear Repulsion	2862.66745773	Eh
Dispersion correction	-0.032524401	Eh

Report data

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