Kadethrin_CONF74_gas

Title:	Kadethrin_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460863
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_CONF74_gas
S	-1.528055	-2.633444	1.405079
O	2.399064	2.529789	-0.627251
O	3.248873	1.308404	1.039176
O	0.542024	-1.627233	2.687438
O	-1.121276	1.379130	1.553796
C	4.168533	-0.734805	-1.079949
C	2.681635	-0.929785	-1.018754
C	3.285754	0.473715	-1.207734
C	5.041577	-0.980347	0.126956
C	4.831217	-1.167654	-2.368956
C	1.966061	-1.256418	0.221644
C	3.018112	1.456225	-0.132149
C	0.685928	-1.629555	0.284316
C	-0.298196	-1.794571	-0.827799
C	0.071882	-1.885178	1.614468
C	-1.309522	-2.851004	-0.384052
C	1.710018	3.353259	0.325553
C	0.403433	2.732900	0.684511
C	-0.865698	3.004294	0.083124
C	0.174885	1.733907	1.574091
C	-1.754615	2.156090	0.651897
C	-3.214239	1.953334	0.464708
C	-3.575026	0.749582	-0.375029
C	-4.278040	-0.317790	0.167571
C	-3.239981	0.711918	-1.725781
C	-4.668823	-1.387002	-0.627382
C	-3.623141	-0.354979	-2.522490
C	-4.348775	-1.405947	-1.976041
H	2.217284	-1.309962	-1.922705
H	3.166914	0.877201	-2.206663
H	5.987111	-0.447999	0.014053
H	4.604557	-0.659391	1.065962
H	5.269229	-2.044931	0.200015
H	5.080126	-2.229447	-2.333900
H	4.189899	-1.007016	-3.236930
H	5.756355	-0.613263	-2.534353
H	2.501506	-1.178284	1.159730
H	0.165998	-2.085431	-1.771112
H	-0.820847	-0.849145	-0.999814
H	-0.943744	-3.859466	-0.578854
H	-2.269822	-2.722724	-0.876632
H	2.332523	3.530406	1.202304
H	1.557932	4.304789	-0.181438
H	-1.082430	3.747309	-0.668342
H	0.814605	1.190488	2.249949
H	-3.703018	1.879248	1.439396
H	-3.615089	2.852232	-0.009494
H	-4.529223	-0.313028	1.220820
H	-2.678147	1.531572	-2.158978
H	-5.224210	-2.206026	-0.189259
H	-3.364317	-0.362968	-3.573378
H	-4.661094	-2.234132	-2.598961

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	1.815511
S1	C15	1.778635
O2	C12	1.334498
O2	C17	1.435522
O3	C12	1.202956
O4	C15	1.199514
O5	C20	1.343991
O5	C21	1.348409
C6	C9	1.509674
C6	C7	1.500876
C6	C10	1.512629
C6	C8	1.502048
C7	H29	1.085027
C7	C11	1.468783
C7	C8	1.539638
C8	H30	1.083874
C8	C12	1.481162
C9	H32	1.084312
C9	H33	1.091101
C9	H31	1.090952
C10	H35	1.091088
C10	H34	1.091141
C10	H36	1.091140
C11	H37	1.082964
C11	C13	1.334878
C13	C14	1.494165
C13	C15	1.487179
C14	C16	1.528314
C14	H39	1.093885
C14	H38	1.090832
C16	H40	1.090292
C16	H41	1.086861
C17	H42	1.089764
C17	C18	1.490255
C17	H43	1.088843
C18	C20	1.357046
C18	C19	1.430390
C19	H44	1.078770
C19	C21	1.353930
C20	H45	1.077650
C21	C22	1.485480
C22	H46	1.092891
C22	C23	1.511405
C22	H47	1.092504
C23	C24	1.388498
C23	C25	1.392194
C24	H48	1.082797
C24	C26	1.388480
C25	C27	1.385578
C25	H49	1.084043
C26	H50	1.082223
C26	C28	1.386243
C27	C28	1.389131
C27	H51	1.082321
C28	H52	1.082341

Total SCF energy

	Value	Units
Total Energy	-1590.07709988	Eh
Nuclear Repulsion	2880.10906749	Eh
Electronic Energy	-4470.18616737	Eh
One Electron Energy	-7900.27655295	Eh
Two Electron Energy	3430.09038558	Eh
Potential Energy	-3174.35985974	Eh
Kinetic Energy	1584.28275985	Eh
Virial Ratio	2.00365739
Dispersion correction	-0.032568992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.90724	-10.20527	-0.29803
y	-3.15768	3.41233	0.25465
z	-16.49923	14.23428	-2.26495
μ [Debye]			5.84264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07709988	Eh
Final Single Point Energy	-1590.10966887
Nuclear Repulsion	2880.10906749	Eh
Dispersion correction	-0.032568992	Eh

Report data

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