Kadethrin_CONF97_gas

Title:	Kadethrin_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460871
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_CONF97_gas
S	-1.210583	-2.285464	1.307863
O	1.918209	1.806825	-1.368895
O	3.043576	1.624572	0.553916
O	0.906903	-1.856452	2.820771
O	-1.057467	1.674628	1.918164
C	4.710132	-0.605241	-0.733275
C	3.366445	-1.255993	-0.736664
C	3.536105	0.160795	-1.286432
C	5.382815	-0.228811	0.565501
C	5.692979	-1.093009	-1.774218
C	2.563946	-1.483724	0.483768
C	2.845635	1.264701	-0.574980
C	1.240757	-1.642434	0.448482
C	0.357161	-1.539033	-0.751240
C	0.486128	-1.893340	1.701801
C	-0.914042	-2.345380	-0.483105
C	1.100493	2.835402	-0.795302
C	0.040484	2.296173	0.098387
C	-1.251869	1.802866	-0.278288
C	0.093137	2.180890	1.446252
C	-1.875675	1.444407	0.870045
C	-3.231752	0.920419	1.194945
C	-4.012521	0.534720	-0.031075
C	-4.470648	1.505272	-0.918278
C	-4.300578	-0.798546	-0.298865
C	-5.184119	1.150025	-2.052364
C	-5.018786	-1.158505	-1.430759
C	-5.458808	-0.185162	-2.313870
H	3.194773	-1.996458	-1.514417
H	3.477200	0.237529	-2.366595
H	4.695379	0.058177	1.354211
H	5.976558	-1.073675	0.919141
H	6.062398	0.610136	0.411231
H	5.201711	-1.368879	-2.708593
H	6.429981	-0.321646	-2.003124
H	6.230446	-1.970921	-1.412203
H	3.065949	-1.537941	1.443553
H	0.844191	-1.886424	-1.663407
H	0.094681	-0.489523	-0.906350
H	-0.799019	-3.386059	-0.785221
H	-1.776098	-1.927489	-1.000492
H	1.722555	3.558697	-0.266198
H	0.656603	3.338683	-1.653297
H	-1.659047	1.736716	-1.274525
H	0.865550	2.396376	2.165344
H	-3.129974	0.057407	1.857166
H	-3.784908	1.677612	1.761997
H	-4.267680	2.550737	-0.717400
H	-3.968711	-1.562559	0.394243
H	-5.532571	1.917889	-2.730687
H	-5.239255	-2.201600	-1.617231
H	-6.020084	-0.463125	-3.196177

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	1.785435
S1	C16	1.816341
O2	C12	1.335784
O2	C17	1.433750
O3	C12	1.201288
O4	C15	1.196038
O5	C21	1.349452
O5	C20	1.342718
C6	C7	1.492978
C6	C10	1.512438
C6	C8	1.507028
C6	C9	1.510305
C7	H29	1.087501
C7	C11	1.478283
C7	C8	1.529156
C8	C12	1.483752
C8	H30	1.084486
C9	H31	1.084893
C9	H33	1.090626
C9	H32	1.091507
C10	H35	1.091133
C10	H34	1.091103
C10	H36	1.091171
C11	H37	1.084497
C11	C13	1.333140
C13	C15	1.484327
C13	C14	1.493575
C14	C16	1.529068
C14	H39	1.092898
C14	H38	1.090838
C16	H40	1.089733
C16	H41	1.088790
C17	H42	1.090902
C17	H43	1.089259
C17	C18	1.487638
C18	C20	1.353810
C18	C19	1.433671
C19	H44	1.078266
C19	C21	1.355100
C20	H45	1.077102
C21	C22	1.489654
C22	C23	1.503825
C22	H47	1.095842
C22	H46	1.092559
C23	C24	1.392473
C23	C25	1.390067
C24	H48	1.083764
C24	C26	1.386143
C25	H49	1.083628
C25	C27	1.388012
C26	H50	1.082200
C26	C28	1.388007
C27	H51	1.082324
C27	C28	1.385966
C28	H52	1.082017

Total SCF energy

	Value	Units
Total Energy	-1590.07627360	Eh
Nuclear Repulsion	2850.97219579	Eh
Electronic Energy	-4441.04846939	Eh
One Electron Energy	-7841.75064213	Eh
Two Electron Energy	3400.70217274	Eh
Potential Energy	-3174.36300267	Eh
Kinetic Energy	1584.28672907	Eh
Virial Ratio	2.00365435
Dispersion correction	-0.032083064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.74504	-11.79450	-0.04945
y	-1.75293	1.86384	0.11091
z	-14.37069	12.17860	-2.19209
μ [Debye]			5.58040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0762736	Eh
Final Single Point Energy	-1590.10835666
Nuclear Repulsion	2850.97219579	Eh
Dispersion correction	-0.032083064	Eh

Report data

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