Kadethrin_CONF182_gas

Title:	Kadethrin_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418336
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_CONF182_gas
S	-1.000413	-2.656067	1.777326
O	1.800216	2.275477	-1.358800
O	3.033811	1.882133	0.463153
O	0.973275	-1.290137	2.875362
O	-1.011681	1.303796	1.857007
C	4.400790	-0.400247	-1.084048
C	2.998324	-0.917889	-0.951672
C	3.266894	0.498118	-1.483138
C	5.255923	-0.141809	0.132788
C	5.198463	-0.959635	-2.241209
C	2.327201	-1.094115	0.344174
C	2.733879	1.618169	-0.670429
C	1.097243	-1.591736	0.490948
C	0.139178	-2.023503	-0.571627
C	0.524432	-1.722079	1.854539
C	-0.755411	-3.104373	0.034174
C	0.959421	3.160159	-0.603525
C	-0.037329	2.396595	0.195194
C	-1.296842	1.883610	-0.256242
C	0.075282	1.999451	1.485782
C	-1.846297	1.234400	0.798239
C	-3.136628	0.520643	1.003881
C	-3.942106	0.471666	-0.264114
C	-4.774568	1.528411	-0.617468
C	-3.845200	-0.615327	-1.125292
C	-5.493848	1.499486	-1.802776
C	-4.561298	-0.649780	-2.312520
C	-5.388241	0.409636	-2.654723
H	2.668857	-1.603400	-1.726114
H	3.093536	0.611599	-2.547436
H	5.748085	-1.068340	0.432988
H	6.035037	0.582539	-0.108160
H	4.712740	0.249509	0.985643
H	5.678952	-1.897527	-1.958464
H	4.574836	-1.157245	-3.114455
H	5.980481	-0.262010	-2.544887
H	2.853946	-0.800139	1.244286
H	0.636112	-2.397836	-1.467566
H	-0.469712	-1.165443	-0.874646
H	-0.283676	-4.085583	-0.017863
H	-1.722010	-3.166989	-0.462187
H	1.561477	3.812648	0.029484
H	0.465092	3.776628	-1.352833
H	-1.735768	1.998533	-1.234347
H	0.852403	2.119452	2.222110
H	-2.936628	-0.492039	1.367965
H	-3.709881	1.018533	1.792639
H	-4.859955	2.382840	0.043395
H	-3.204369	-1.447119	-0.856952
H	-6.140401	2.328101	-2.060492
H	-4.476165	-1.505999	-2.968958
H	-5.951014	0.384578	-3.578488

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	1.816475
S1	C15	1.789818
O2	C17	1.435284
O2	C12	1.333280
O3	C12	1.201934
O4	C15	1.195874
O5	C21	1.349959
O5	C20	1.342845
C6	C8	1.500684
C6	C9	1.509547
C6	C7	1.500796
C6	C10	1.512686
C7	C11	1.469925
C7	H29	1.085465
C7	C8	1.536119
C8	H30	1.084279
C8	C12	1.482941
C9	H32	1.090759
C9	H33	1.084223
C9	H31	1.091239
C10	H35	1.091109
C10	H34	1.091080
C10	H36	1.091079
C11	C13	1.334903
C11	H37	1.083551
C13	C15	1.484750
C13	C14	1.494449
C14	C16	1.528255
C14	H39	1.094913
C14	H38	1.090768
C16	H40	1.089961
C16	H41	1.088397
C17	H43	1.088971
C17	H42	1.090373
C17	C18	1.488117
C18	C20	1.354999
C18	C19	1.432941
C19	H44	1.078217
C19	C21	1.354734
C20	H45	1.077263
C21	C22	1.488856
C22	C23	1.502999
C22	H47	1.094830
C22	H46	1.094569
C23	C24	1.390885
C23	C25	1.390170
C24	C26	1.386779
C24	H48	1.083550
C25	H49	1.083766
C25	C27	1.386901
C26	H50	1.082151
C26	C28	1.387350
C27	H51	1.082252
C27	C28	1.386831
C28	H52	1.081981

Total SCF energy

	Value	Units
Total Energy	-1590.07683954	Eh
Nuclear Repulsion	2840.80149865	Eh
Electronic Energy	-4430.87833818	Eh
One Electron Energy	-7821.39267202	Eh
Two Electron Energy	3390.51433384	Eh
Potential Energy	-3174.35734183	Eh
Kinetic Energy	1584.28050229	Eh
Virial Ratio	2.00365866
Dispersion correction	-0.031347984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.98293	-10.11499	-0.13206
y	-3.11807	2.84043	-0.27764
z	-16.21200	14.03077	-2.18124
μ [Debye]			5.59907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07683954	Eh
Final Single Point Energy	-1590.10818752
Nuclear Repulsion	2840.80149865	Eh
Dispersion correction	-0.031347984	Eh

Report data

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