Kadethrin_CONF176_gas

Title:	Kadethrin_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411522
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_CONF176_gas
S	-0.981097	-2.718746	1.683542
O	1.861417	2.186940	-1.279227
O	3.076830	1.823288	0.561149
O	0.991907	-1.447287	2.888288
O	-0.972719	1.189656	1.893956
C	4.517983	-0.429198	-0.960773
C	3.123133	-0.974180	-0.874999
C	3.378921	0.451543	-1.384884
C	5.330791	-0.167963	0.284333
C	5.361503	-0.961536	-2.098020
C	2.417556	-1.178394	0.399523
C	2.801362	1.553549	-0.577289
C	1.174957	-1.655609	0.497576
C	0.238339	-2.020262	-0.608322
C	0.560776	-1.825770	1.838868
C	-0.711805	-3.091948	-0.073247
C	1.002591	3.071217	-0.543743
C	-0.000553	2.309139	0.249040
C	-1.276613	1.833807	-0.197431
C	0.121028	1.876649	1.527730
C	-1.823617	1.165516	0.846467
C	-3.119653	0.462452	1.051823
C	-3.948774	0.449296	-0.201678
C	-4.999846	1.341044	-0.376484
C	-3.661383	-0.448613	-1.225132
C	-5.751001	1.334253	-1.543615
C	-4.404807	-0.457664	-2.394360
C	-5.455178	0.435132	-2.556241
H	2.829196	-1.658056	-1.665301
H	3.234627	0.573028	-2.452671
H	4.756959	0.218256	1.119247
H	5.819460	-1.091564	0.598823
H	6.112536	0.562103	0.070701
H	4.769036	-1.163551	-2.991697
H	6.138158	-0.245644	-2.371210
H	5.851975	-1.892235	-1.808818
H	2.928988	-0.926937	1.321361
H	0.752493	-2.378645	-1.501156
H	-0.329686	-1.130546	-0.899222
H	-0.277014	-4.087303	-0.162722
H	-1.669244	-3.093323	-0.590977
H	1.591572	3.734299	0.090546
H	0.513819	3.676908	-1.305350
H	-1.728743	1.986187	-1.164368
H	0.908463	1.965578	2.257290
H	-2.923511	-0.561495	1.386876
H	-3.675134	0.944278	1.862356
H	-5.235484	2.048374	0.409631
H	-2.842951	-1.148214	-1.100559
H	-6.569856	2.032097	-1.659921
H	-4.167318	-1.164679	-3.178601
H	-6.041119	0.427201	-3.465738

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	1.816069
S1	C15	1.788548
O2	C17	1.435432
O2	C12	1.333191
O3	C12	1.201950
O4	C15	1.195996
O5	C21	1.349757
O5	C20	1.342521
C6	C8	1.501012
C6	C9	1.509698
C6	C7	1.499990
C6	C10	1.512693
C7	C11	1.471037
C7	H29	1.085662
C7	C8	1.535609
C8	H30	1.084319
C8	C12	1.483308
C9	H33	1.090761
C9	H31	1.084218
C9	H32	1.091210
C10	H34	1.091094
C10	H36	1.091055
C10	H35	1.091021
C11	C13	1.334691
C11	H37	1.083780
C13	C15	1.485004
C13	C14	1.494401
C14	H39	1.094929
C14	C16	1.528918
C14	H38	1.090846
C16	H40	1.089853
C16	H41	1.088456
C17	H43	1.088947
C17	H42	1.090366
C17	C18	1.488478
C18	C19	1.433041
C18	C20	1.355315
C19	H44	1.078243
C19	C21	1.354824
C20	H45	1.077135
C21	C22	1.488684
C22	C23	1.502957
C22	H47	1.094385
C22	H46	1.095080
C23	C24	1.389433
C23	C25	1.391507
C24	H48	1.083429
C24	C26	1.387975
C25	H49	1.083878
C25	C27	1.385588
C26	H50	1.082145
C26	C28	1.386125
C27	H51	1.082269
C27	C28	1.388009
C28	H52	1.081931

Total SCF energy

	Value	Units
Total Energy	-1590.07668035	Eh
Nuclear Repulsion	2839.05631749	Eh
Electronic Energy	-4429.13299784	Eh
One Electron Energy	-7817.87088273	Eh
Two Electron Energy	3388.73788489	Eh
Potential Energy	-3174.35703492	Eh
Kinetic Energy	1584.28035457	Eh
Virial Ratio	2.00365865
Dispersion correction	-0.031396769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.34683	-10.44302	-0.09619
y	-2.51287	2.28709	-0.22578
z	-15.81444	13.63926	-2.17518
μ [Debye]			5.56395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07668035	Eh
Final Single Point Energy	-1590.10807712
Nuclear Repulsion	2839.05631749	Eh
Dispersion correction	-0.031396769	Eh

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