Kadethrin_CONF43_gas

Title:	Kadethrin_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411509
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_CONF43_gas
S	-1.288006	-2.359258	1.958142
O	2.505257	1.374351	0.469334
O	2.054641	2.401234	-1.464022
O	1.112988	-1.966519	2.967928
O	-1.686192	1.430538	1.623044
C	4.153511	-0.624989	-1.150646
C	2.775882	-1.174860	-0.956663
C	2.968457	0.229391	-1.538955
C	5.031497	-0.284933	0.028381
C	4.942031	-1.178683	-2.316270
C	2.182788	-1.390864	0.374208
C	2.473019	1.449970	-0.858148
C	0.935289	-1.817395	0.574549
C	-0.105120	-2.124120	-0.454435
C	0.456436	-2.020587	1.964225
C	-1.478427	-1.952412	0.198085
C	1.819629	2.385357	1.220676
C	0.345042	2.195461	1.170637
C	-0.580827	2.741799	0.225940
C	-0.393913	1.408497	1.989980
C	-1.796201	2.243129	0.548700
C	-3.132927	2.353896	-0.090501
C	-3.501809	1.097077	-0.845895
C	-2.801859	0.748795	-1.998612
C	-4.513086	0.256761	-0.398931
C	-3.114776	-0.407536	-2.694451
C	-4.827610	-0.905190	-1.092059
C	-4.131063	-1.239570	-2.242407
H	2.446715	-1.889937	-1.704989
H	2.796115	0.303440	-2.606386
H	4.495253	0.110367	0.885013
H	5.570526	-1.176282	0.353666
H	5.774139	0.459382	-0.262968
H	5.678492	-0.454299	-2.667790
H	5.476803	-2.083159	-2.021756
H	4.300978	-1.434291	-3.160933
H	2.796312	-1.217266	1.250116
H	0.010818	-3.155696	-0.800878
H	-0.027234	-1.475816	-1.328535
H	-2.228563	-2.604484	-0.242601
H	-1.832243	-0.927847	0.111911
H	2.191645	2.263976	2.236465
H	2.102939	3.378155	0.868952
H	-0.352876	3.407108	-0.590232
H	-0.139570	0.799512	2.843301
H	-3.897657	2.578490	0.657620
H	-3.108915	3.204536	-0.774703
H	-1.999195	1.387270	-2.349628
H	-5.060643	0.509496	0.501056
H	-2.566756	-0.659596	-3.593261
H	-5.618878	-1.548684	-0.730077
H	-4.378853	-2.141846	-2.786104

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	1.816476
S1	C15	1.777024
O2	C17	1.434132
O2	C12	1.330025
O3	C12	1.202924
O4	C15	1.200585
O5	C20	1.343545
O5	C21	1.351525
C6	C7	1.495944
C6	C10	1.512290
C6	C8	1.511655
C6	C9	1.508841
C7	H29	1.086130
C7	C11	1.472968
C7	C8	1.532341
C8	C12	1.482825
C8	H30	1.083787
C9	H33	1.091057
C9	H31	1.085190
C9	H32	1.091268
C10	H34	1.091180
C10	H36	1.090752
C10	H35	1.091236
C11	H37	1.083403
C11	C13	1.333536
C13	C15	1.483842
C13	C14	1.495105
C14	H38	1.094355
C14	C16	1.530110
C14	H39	1.091061
C16	H41	1.087357
C16	H40	1.087247
C17	H43	1.090698
C17	C18	1.487606
C17	H42	1.088557
C18	C19	1.431143
C18	C20	1.355245
C19	C21	1.352767
C19	H44	1.077374
C20	H45	1.078754
C21	C22	1.485828
C22	H47	1.091924
C22	C23	1.512048
C22	H46	1.093133
C23	C24	1.392834
C23	C25	1.388736
C24	H48	1.084035
C24	C26	1.385356
C25	H49	1.083361
C25	C27	1.389058
C26	H50	1.082460
C26	C28	1.389051
C27	H51	1.082229
C27	C28	1.385745
C28	H52	1.082178

Total SCF energy

	Value	Units
Total Energy	-1590.07716897	Eh
Nuclear Repulsion	2891.67820535	Eh
Electronic Energy	-4481.75537432	Eh
One Electron Energy	-7923.01458894	Eh
Two Electron Energy	3441.25921461	Eh
Potential Energy	-3174.36242824	Eh
Kinetic Energy	1584.28525927	Eh
Virial Ratio	2.00365585
Dispersion correction	-0.033273326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.33270	-11.33182	0.00088
y	-1.97388	1.92017	-0.05371
z	-15.16401	13.80187	-1.36213
μ [Debye]			3.46496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07716897	Eh
Final Single Point Energy	-1590.1104423
Nuclear Repulsion	2891.67820535	Eh
Dispersion correction	-0.033273326	Eh

Report data

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