SULINDAC_2

Title:	SULINDAC_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285782
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C20H18FO3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
SULINDAC_2
C	2.592218	0.485485	-0.451739
C	1.190921	0.369534	-0.446714
C	0.416019	1.516005	-0.515005
C	1.027079	2.764522	-0.536732
C	2.404981	2.849527	-0.514240
C	3.219296	1.726257	-0.484809
C	3.165156	-0.865321	-0.458983
C	2.172676	-1.781255	-0.499213
C	0.875030	-1.073805	-0.478391
H	-0.661981	1.462008	-0.555840
H	0.442253	3.672681	-0.582241
H	4.293209	1.859300	-0.556602
F	2.986049	4.048098	-0.544759
C	4.636158	-1.116189	-0.354672
H	4.920032	-2.151278	-0.537827
H	5.207546	-0.515301	-1.076920
C	5.171196	-0.734145	0.979449
O	4.627743	0.127462	1.740193
O	6.245661	-1.288729	1.390165
H	6.535574	-0.958023	2.255393
C	2.297463	-3.266385	-0.529739
H	1.804034	-3.676148	-1.412292
H	3.334295	-3.596433	-0.557366
H	1.827705	-3.717776	0.345165
C	-0.300637	-1.720892	-0.509983
H	-0.264751	-2.795813	-0.663909
C	-1.649809	-1.162265	-0.359065
C	-2.653780	-1.531448	-1.256042
C	-1.961791	-0.303931	0.693943
C	-3.927573	-1.006409	-1.136016
H	-2.427221	-2.211071	-2.068556
C	-3.240286	0.208012	0.830405
H	-1.198287	-0.044937	1.416926
C	-4.215075	-0.145373	-0.086621
H	-4.690203	-1.264557	-1.861422
H	-3.500065	0.888837	1.632155
S	-5.840487	0.609082	0.079183
O	-5.724157	1.624638	1.143403
C	-6.652850	-0.818434	0.813542
H	-7.680546	-0.520322	1.011965
H	-6.636988	-1.654445	0.115593
H	-6.147174	-1.072797	1.743506
H	3.825565	0.532054	1.331797

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C7	1.467306
C1	C2	1.406095
C1	C6	1.390624
C2	C9	1.477842
C2	C3	1.385472
C3	C4	1.390202
C3	H10	1.080124
C4	C5	1.380705
C4	H11	1.081131
C5	C6	1.387700
C5	F13	1.332345
C6	H12	1.084502
C7	C14	1.495882
C7	C8	1.351137
C8	C21	1.490676
C8	C9	1.478108
C9	C25	1.342353
C14	C17	1.487314
C14	H16	1.099633
C14	H15	1.088825
C17	O19	1.276999
C17	O18	1.271393
O18	H43	0.986900
O19	H20	0.970585
C21	H22	1.090998
C21	H24	1.090818
C21	H23	1.088446
C25	C27	1.468028
C25	H26	1.086479
C27	C28	1.396002
C27	C29	1.393878
C28	C30	1.382975
C28	H31	1.083234
C29	C32	1.383928
C29	H33	1.082922
C30	C34	1.387541
C30	H35	1.083724
C32	C34	1.384208
C32	H36	1.083426
C34	S37	1.799627
S37	C39	1.799172
S37	O38	1.475619
C39	H41	1.089173
C39	H42	1.088688
C39	H40	1.088302

Total SCF energy

	Value	Units
Total Energy	-1496.49045258	Eh
Nuclear Repulsion	2193.51238057	Eh
Electronic Energy	-3690.00283315	Eh
One Electron Energy	-6383.84065017	Eh
Two Electron Energy	2693.83781702	Eh
Potential Energy	-2986.76616771	Eh
Kinetic Energy	1490.27571513	Eh
Virial Ratio	2.00417019
Dispersion correction	-0.021438859	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72980	9.94278	6.21298
y	-19.47243	16.36344	-3.10899
z	0.68596	-0.01793	0.66802
μ [Debye]			17.74044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1496.49045258	Eh
Final Single Point Energy	-1496.51796314
Nuclear Repulsion	2193.51238057	Eh
Zero point vibrational energy	0.33813612	Eh
Dispersion correction	-0.021438859	Eh


Total enthalpy	-1496.15602324	Eh
Final Gibbs free energy	-1496.22959656	Eh

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