SULINDAC_1

Title:	SULINDAC_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285783
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_1
C	2.618968	0.579125	-0.450452
C	1.226752	0.421196	-0.526627
C	0.416986	1.533099	-0.661753
C	0.988232	2.801963	-0.655364
C	2.357361	2.922039	-0.521681
C	3.205179	1.827013	-0.426391
C	3.246385	-0.757342	-0.465888
C	2.288716	-1.698384	-0.547819
C	0.960921	-1.035690	-0.537796
H	-0.652379	1.444639	-0.794734
H	0.387631	3.694727	-0.759447
H	4.272988	1.971949	-0.331667
F	2.891498	4.144799	-0.501956
C	4.729421	-0.954501	-0.409876
H	4.997411	-1.965652	-0.706579
H	5.223777	-0.250456	-1.078834
C	5.247733	-0.686046	0.987791
O	5.636517	0.375966	1.383935
O	5.192824	-1.783477	1.756850
H	5.517299	-1.540577	2.631656
C	2.453196	-3.179532	-0.579243
H	1.991456	-3.611650	-1.469549
H	3.502141	-3.465372	-0.576241
H	1.990135	-3.644390	0.293540
C	-0.186409	-1.729281	-0.526699
H	-0.121958	-2.805291	-0.652059
C	-1.551041	-1.223818	-0.352835
C	-2.584894	-1.724705	-1.147781
C	-1.864426	-0.306290	0.662409
C	-3.886442	-1.299477	-0.971898
H	-2.360116	-2.447211	-1.921365
C	-3.157383	0.116851	0.862900
H	-1.074859	0.056344	1.306487
C	-4.169230	-0.379230	0.036095
H	-4.677327	-1.680265	-1.606122
H	-3.365687	0.814814	1.664417
S	-5.830046	0.110985	0.156790
O	-5.919737	1.629687	-0.323978
C	-6.157517	0.217452	1.900264
H	-7.170719	0.600019	2.006161
H	-6.096814	-0.796192	2.295042
H	-5.444744	0.865934	2.404366
H	-5.230441	2.193333	0.051232

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	1.476494
C1	C2	1.403214
C1	C6	1.378930
C2	C9	1.480982
C2	C3	1.382139
C3	C4	1.391538
C3	H10	1.081226
C4	C5	1.380871
C4	H11	1.081010
C5	C6	1.388149
C5	F13	1.334479
C6	H12	1.081756
C7	C14	1.497132
C7	C8	1.345140
C8	C21	1.490584
C8	C9	1.484016
C9	C25	1.340730
C14	C17	1.514658
C14	H16	1.089758
C14	H15	1.087326
C17	O19	1.341202
C17	O18	1.198312
O19	H20	0.964142
C21	H22	1.092051
C21	H24	1.091911
C21	H23	1.087198
C25	C27	1.465586
C25	H26	1.085203
C27	C29	1.403848
C27	C28	1.397025
C28	C30	1.380500
C28	H31	1.082115
C29	C32	1.375130
C29	H33	1.081553
C30	C34	1.393870
C30	H35	1.082931
C32	C34	1.397690
C32	H36	1.083039
C34	S37	1.735854
S37	C39	1.777153
S37	O38	1.595506
O38	H43	0.966234
C39	H41	1.089499
C39	H40	1.088187
C39	H42	1.087517

Total SCF energy

	Value	Units
Total Energy	-1496.51408426	Eh
Nuclear Repulsion	2180.88467267	Eh
Electronic Energy	-3677.39875694	Eh
One Electron Energy	-6359.31748327	Eh
Two Electron Energy	2681.91872633	Eh
Potential Energy	-2986.84483073	Eh
Kinetic Energy	1490.33074647	Eh
Virial Ratio	2.00414897
Dispersion correction	-0.021195857	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.79248	3.57928	-7.21319
y	-14.66816	13.37974	-1.28842
z	3.47717	-2.36673	1.11045
μ [Debye]			18.83732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1496.51408426	Eh
Final Single Point Energy	-1496.54124022
Nuclear Repulsion	2180.88467267	Eh
Zero point vibrational energy	0.33788617	Eh
Dispersion correction	-0.021195857	Eh


Total enthalpy	-1496.17904874	Eh
Final Gibbs free energy	-1496.25376676	Eh

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