Kadethrin_CONF104_gas

Title:	Kadethrin_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418363
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_CONF104_gas
S	0.015438	1.613183	-3.651584
O	2.312872	1.353922	0.671639
O	1.864766	0.280555	2.587575
O	-1.276418	-0.295548	-2.376298
O	-1.785694	2.478272	-0.535979
C	2.496868	-2.257189	0.916685
C	2.428740	-1.526196	-0.400994
C	3.017315	-0.859483	0.830830
C	1.220594	-2.560765	1.664453
C	3.528818	-3.353480	1.034722
C	1.156314	-1.056265	-0.984492
C	2.325746	0.293074	1.480054
C	1.096651	-0.178276	-1.986126
C	2.248217	0.510854	-2.642104
C	-0.210071	0.221901	-2.561295
C	1.740466	1.862135	-3.143663
C	1.505781	2.476665	1.059439
C	0.102333	2.279694	0.610921
C	-0.826105	1.287439	1.063618
C	-0.543573	2.962853	-0.363299
C	-1.946716	1.449033	0.322578
C	-3.242288	0.716980	0.286552
C	-3.156699	-0.555421	1.085365
C	-3.484787	-0.571400	2.435755
C	-2.698375	-1.728470	0.492598
C	-3.356098	-1.733332	3.183482
C	-2.573990	-2.891996	1.236297
C	-2.900094	-2.897747	2.585199
H	3.171604	-1.810942	-1.141169
H	4.097762	-0.738949	0.815814
H	1.419490	-2.665185	2.730674
H	0.447217	-1.802637	1.561254
H	0.800724	-3.502326	1.305930
H	3.813120	-3.506751	2.076942
H	3.137110	-4.297609	0.652959
H	4.436820	-3.122561	0.475162
H	0.223229	-1.442687	-0.587688
H	2.604862	-0.081799	-3.490164
H	3.085136	0.649111	-1.957802
H	2.316041	2.234562	-3.988766
H	1.771854	2.605186	-2.346613
H	1.567250	2.632135	2.137327
H	1.953309	3.339137	0.565531
H	-0.675996	0.555521	1.839199
H	-0.256516	3.791328	-0.991040
H	-4.045864	1.352579	0.672530
H	-3.495412	0.493786	-0.752738
H	-3.840937	0.335724	2.909761
H	-2.433167	-1.724217	-0.557227
H	-3.614053	-1.728368	4.234414
H	-2.222729	-3.797973	0.759125
H	-2.803395	-3.805874	3.165594

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	1.781923
S1	C16	1.815401
O2	C12	1.333829
O2	C17	1.436084
O3	C12	1.199692
O4	C15	1.199614
O5	C21	1.349956
O5	C20	1.344434
C6	C8	1.493927
C6	C10	1.510201
C6	C9	1.510030
C6	C7	1.508400
C7	C8	1.519315
C7	H29	1.086640
C7	C11	1.476609
C8	H30	1.087253
C8	C12	1.492698
C9	H33	1.091497
C9	H31	1.089629
C9	H32	1.087897
C10	H34	1.091120
C10	H36	1.091283
C10	H35	1.091127
C11	C13	1.333302
C11	H37	1.085091
C13	C14	1.493758
C13	C15	1.482728
C14	C16	1.528180
C14	H39	1.089870
C14	H38	1.094367
C16	H40	1.088204
C16	H41	1.090137
C17	H43	1.089993
C17	H42	1.090776
C17	C18	1.486483
C18	C19	1.432306
C18	C20	1.353885
C19	C21	1.353153
C19	H44	1.076923
C20	H45	1.078347
C21	C22	1.488525
C22	H47	1.092708
C22	H46	1.094851
C22	C23	1.504803
C23	C25	1.391933
C23	C24	1.389766
C24	C26	1.387711
C24	H48	1.083697
C25	C27	1.386489
C25	H49	1.082814
C26	C28	1.386270
C26	H50	1.082138
C27	C28	1.387773
C27	H51	1.082530
C28	H52	1.082083

Total SCF energy

	Value	Units
Total Energy	-1590.07419134	Eh
Nuclear Repulsion	2951.14208178	Eh
Electronic Energy	-4541.21627312	Eh
One Electron Energy	-8042.47172320	Eh
Two Electron Energy	3501.25545008	Eh
Potential Energy	-3174.35509784	Eh
Kinetic Energy	1584.28090650	Eh
Virial Ratio	2.00365673
Dispersion correction	-0.036104181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.47988	-8.83956	1.64032
y	-14.99318	15.07133	0.07815
z	9.73421	-9.85511	-0.12090
μ [Debye]			4.18539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07419134	Eh
Final Single Point Energy	-1590.11029552
Nuclear Repulsion	2951.14208178	Eh
Dispersion correction	-0.036104181	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License