Kadethrin_CONF10_gas

Title:	Kadethrin_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411547
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_CONF10_gas
S	-1.304295	-2.171955	1.982877
O	2.510539	1.254971	0.472174
O	2.131233	2.306453	-1.463681
O	1.107726	-1.907955	3.003754
O	-1.689009	1.410070	1.660439
C	4.196483	-0.731175	-1.136539
C	2.824351	-1.282733	-0.945371
C	3.002348	0.116183	-1.530649
C	5.055725	-0.380233	0.053074
C	4.999650	-1.275252	-2.296094
C	2.238816	-1.520708	0.390748
C	2.514916	1.341803	-0.854750
C	0.931461	-1.629247	0.620757
C	-0.181701	-1.423257	-0.351833
C	0.450136	-1.896752	1.999474
C	-1.417340	-2.158603	0.170090
C	1.834260	2.278573	1.213867
C	0.357587	2.103718	1.160548
C	-0.554563	2.583501	0.166771
C	-0.399564	1.399135	2.036570
C	-1.780137	2.130916	0.522456
C	-3.116321	2.232695	-0.119934
C	-3.506022	0.970899	-0.856684
C	-2.830623	0.608432	-2.019210
C	-4.530638	0.152771	-0.397836
C	-3.178933	-0.538728	-2.713548
C	-4.883516	-0.998511	-1.090994
C	-4.210623	-1.346090	-2.251959
H	2.496399	-2.003297	-1.691441
H	2.837055	0.190013	-2.599221
H	5.784904	0.383338	-0.221852
H	4.497692	-0.008595	0.906891
H	5.611914	-1.261891	0.376930
H	5.732633	-0.544692	-2.641594
H	5.539973	-2.175389	-1.998028
H	4.367232	-1.536663	-3.145542
H	2.912558	-1.645400	1.231784
H	0.067085	-1.763361	-1.358506
H	-0.398422	-0.353100	-0.426773
H	-1.448861	-3.187928	-0.186255
H	-2.339266	-1.664488	-0.125581
H	2.198100	2.160281	2.233064
H	2.129961	3.265653	0.856381
H	-0.313005	3.181820	-0.696108
H	-0.159110	0.862184	2.940412
H	-3.875986	2.477755	0.626505
H	-3.089603	3.070558	-0.819779
H	-2.022061	1.231769	-2.383573
H	-5.060738	0.416470	0.509344
H	-2.648126	-0.800914	-3.619676
H	-5.685125	-1.623698	-0.720148
H	-4.487188	-2.240449	-2.794477

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	1.816357
S1	C15	1.775962
O2	C17	1.433605
O2	C12	1.329769
O3	C12	1.203561
O4	C15	1.200470
O5	C20	1.343228
O5	C21	1.350159
C6	C7	1.491143
C6	C10	1.511842
C6	C8	1.516343
C6	C9	1.508853
C7	H29	1.087835
C7	C11	1.478072
C7	C8	1.526827
C8	C12	1.482084
C8	H30	1.083798
C9	H31	1.091021
C9	H32	1.085596
C9	H33	1.091581
C10	H34	1.091033
C10	H36	1.090803
C10	H35	1.091347
C11	H37	1.084812
C11	C13	1.331864
C13	C15	1.484619
C13	C14	1.492479
C14	H38	1.091309
C14	H39	1.094450
C14	C16	1.529687
C16	H41	1.086977
C16	H40	1.089718
C17	H43	1.090671
C17	C18	1.487945
C17	H42	1.088639
C18	C19	1.431713
C18	C20	1.355407
C19	C21	1.354022
C19	H44	1.077449
C20	H45	1.078455
C21	C22	1.486073
C22	H47	1.092022
C22	C23	1.512216
C22	H46	1.092848
C23	C24	1.392484
C23	C25	1.389141
C24	H48	1.084012
C24	C26	1.385425
C25	H49	1.083291
C25	C27	1.389403
C26	C28	1.388986
C26	H50	1.082389
C27	C28	1.386159
C27	H51	1.082110
C28	H52	1.081985

Total SCF energy

	Value	Units
Total Energy	-1590.07641693	Eh
Nuclear Repulsion	2910.20554729	Eh
Electronic Energy	-4500.28196422	Eh
One Electron Energy	-7960.08504975	Eh
Two Electron Energy	3459.80308553	Eh
Potential Energy	-3174.36444665	Eh
Kinetic Energy	1584.28802972	Eh
Virial Ratio	2.00365362
Dispersion correction	-0.034519950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.41445	-11.50561	-0.09116
y	-2.36761	2.26695	-0.10065
z	-15.20860	13.88396	-1.32464
μ [Debye]			3.38462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07641693	Eh
Final Single Point Energy	-1590.11093688
Nuclear Repulsion	2910.20554729	Eh
Dispersion correction	-0.034519950	Eh

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