Kadethrin_CONF172_water

Title:	Kadethrin_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460907
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_CONF172_water
S	-1.496437	-3.052346	-1.614855
O	2.357175	1.447465	1.107003
O	3.119945	2.693577	-0.577383
O	-0.910182	-1.900564	0.670836
O	-1.234583	3.576126	-0.495347
C	4.217981	-0.767478	0.284412
C	3.086008	-0.938225	-0.696740
C	3.758831	0.429545	-0.503169
C	4.001967	-0.913049	1.771794
C	5.551926	-1.326639	-0.154479
C	1.711830	-1.204202	-0.276028
C	3.051732	1.627874	-0.004212
C	0.845653	-1.946313	-0.978965
C	1.071242	-2.636196	-2.288766
C	-0.501677	-2.198219	-0.430150
C	-0.286982	-2.839532	-2.955932
C	1.572090	2.542378	1.609546
C	0.321241	2.714009	0.828973
C	-0.788918	1.808482	0.764137
C	-0.005991	3.760485	0.039371
C	-1.706346	2.381125	-0.049825
C	-3.057269	1.981371	-0.529163
C	-3.601571	0.788540	0.208937
C	-3.937614	0.886715	1.558716
C	-3.790394	-0.425355	-0.440613
C	-4.449464	-0.205929	2.241412
C	-4.307489	-1.521864	0.239545
C	-4.637696	-1.415340	1.581863
H	3.366216	-1.398297	-1.637128
H	4.400643	0.695759	-1.334818
H	2.992437	-0.705374	2.111548
H	4.235155	-1.938622	2.062522
H	4.680257	-0.257357	2.319777
H	5.708035	-1.219620	-1.228240
H	6.368755	-0.812940	0.355792
H	5.620409	-2.387683	0.090708
H	1.373122	-0.799774	0.669683
H	1.540958	-3.607547	-2.114930
H	1.726547	-2.073224	-2.952424
H	-0.305042	-3.719403	-3.594428
H	-0.577226	-1.974331	-3.549665
H	1.353040	2.261770	2.638300
H	2.159618	3.460570	1.630115
H	-0.881706	0.861704	1.272060
H	0.506566	4.674672	-0.216790
H	-3.740162	2.828902	-0.414529
H	-3.019175	1.764859	-1.600766
H	-3.799316	1.827516	2.078842
H	-3.527924	-0.519244	-1.487307
H	-4.707155	-0.113106	3.288596
H	-4.449711	-2.459374	-0.282173
H	-5.040699	-2.267593	2.113481

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	1.767090
S1	C16	1.818395
O2	C17	1.437965
O2	C12	1.322783
O3	C12	1.211982
O4	C15	1.211464
O5	C21	1.359808
O5	C20	1.352535
C6	C8	1.504648
C6	C7	1.507706
C6	C9	1.510019
C6	C10	1.511521
C7	C11	1.461543
C7	H29	1.083749
C7	C8	1.536540
C8	H30	1.083712
C8	C12	1.478154
C9	H32	1.091192
C9	H33	1.091006
C9	H31	1.085225
C10	H35	1.091546
C10	H36	1.091156
C10	H34	1.090315
C11	C13	1.339818
C11	H37	1.082892
C13	C14	1.497467
C13	C15	1.476466
C14	H39	1.089405
C14	H38	1.092875
C14	C16	1.526836
C16	H41	1.088730
C16	H40	1.087279
C17	H43	1.090270
C17	H42	1.088604
C17	C18	1.484377
C18	C19	1.434098
C18	C20	1.351171
C19	H44	1.078417
C19	C21	1.353561
C20	H45	1.078921
C21	C22	1.488140
C22	C23	1.504627
C22	H46	1.094437
C22	H47	1.093920
C23	C24	1.394441
C23	C25	1.389644
C24	H48	1.083865
C24	C26	1.386339
C25	H49	1.083178
C25	C27	1.390084
C26	H50	1.082412
C26	C28	1.390364
C27	C28	1.386435
C27	H51	1.082285
C28	H52	1.082296

Solvation input


CPCM Dielectric	-0.04732660Eh
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	-1590.09498428	Eh
Nuclear Repulsion	2810.01275545	Eh
Electronic Energy	-4400.10773973	Eh
One Electron Energy	-7761.79669801	Eh
Two Electron Energy	3361.68895827	Eh
Potential Energy	-3174.30952820	Eh
Kinetic Energy	1584.21454391	Eh
Virial Ratio	2.00371190
Dispersion correction	-0.029541655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.15299	-13.44259	1.71040
y	-6.88955	5.71414	-1.17541
z	1.30839	-2.34899	-1.04060
μ [Debye]			5.90109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09498428	Eh
Final Single Point Energy	-1590.12452594
CPCM Dielectric	-0.0473266	Eh
Nuclear Repulsion	2810.01275545	Eh
Dispersion correction	-0.029541655	Eh

Report data

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