MEFENACET_7

Title:	MEFENACET_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285586
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H15N2O2S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
MEFENACET_7
S	1.663391	0.947335	0.215764
O	0.360208	-1.376024	-0.187332
O	-1.670678	-2.924864	-0.267745
N	-3.237995	-1.305976	0.067456
N	2.606634	-1.354219	-0.306462
C	-3.516118	0.080064	0.298091
C	-1.979930	-1.773216	-0.076381
C	-0.890176	-0.693593	0.024099
C	3.398267	0.768987	0.086540
C	3.741047	-0.546722	-0.202070
C	-4.368066	-2.224445	-0.001342
C	-3.754230	0.925229	-0.778084
C	-3.577091	0.566381	1.597638
C	1.461364	-0.721460	-0.114352
C	4.370488	1.746872	0.235721
C	5.062788	-0.932936	-0.352099
C	-4.033569	2.264268	-0.552591
C	-3.856533	1.906401	1.818374
C	5.690135	1.364492	0.086831
C	6.030344	0.042428	-0.203119
C	-4.081565	2.755061	0.744270
H	-1.010722	0.073760	-0.741906
H	-0.880800	-0.228483	1.011226
H	-3.990372	-3.225119	-0.187382
H	-5.038759	-1.929935	-0.808366
H	-4.918746	-2.210027	0.939232
H	-3.727428	0.527303	-1.785493
H	-3.415019	-0.109468	2.428921
H	4.108270	2.771620	0.460375
H	5.326689	-1.957696	-0.576868
H	-4.222421	2.922741	-1.390242
H	-3.907939	2.285477	2.830602
H	6.471218	2.104041	0.197069
H	7.071980	-0.226297	-0.313796
H	-4.305840	3.799189	0.918649
H	2.621993	-2.344257	-0.507359

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C9	1.748800
S1	C14	1.713087
O2	C8	1.440096
O2	C14	1.283092
O3	C7	1.207704
N4	C11	1.457868
N4	C6	1.432359
N4	C7	1.349715
N5	C10	1.396367
N5	C14	1.322473
N5	H36	1.010332
C6	C12	1.388940
C6	C13	1.388900
C7	C8	1.537285
C8	H23	1.091254
C8	H22	1.090929
C9	C10	1.389922
C9	C15	1.386985
C10	C16	1.385160
C11	H26	1.090016
C11	H25	1.089887
C11	H24	1.085639
C12	C17	1.386327
C12	H27	1.083483
C13	C18	1.386530
C13	H28	1.083545
C15	C19	1.381974
C15	H29	1.081358
C16	C20	1.381917
C16	H30	1.081803
C17	C21	1.387454
C17	H31	1.082086
C18	C21	1.387286
C18	H32	1.082103
C19	C20	1.395588
C19	H33	1.081284
C20	H34	1.081419
C21	H35	1.082086

Total SCF energy

	Value	Units
Total Energy	-1276.74077797	Eh
Nuclear Repulsion	1692.54433772	Eh
Electronic Energy	-2969.28511570	Eh
One Electron Energy	-5084.47293951	Eh
Two Electron Energy	2115.18782381	Eh
Potential Energy	-2549.04879585	Eh
Kinetic Energy	1272.30801788	Eh
Virial Ratio	2.00348403
Dispersion correction	-0.015155462	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.75168	12.24588	2.49420
y	2.33883	-1.44749	0.89134
z	0.88890	-0.90303	-0.01413
μ [Debye]			6.73252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.74077797	Eh
Final Single Point Energy	-1276.75753657
Nuclear Repulsion	1692.54433772	Eh
Zero point vibrational energy	0.28712022	Eh
Dispersion correction	-0.015155462	Eh


Total enthalpy	-1276.45203894	Eh
Final Gibbs free energy	-1276.51482759	Eh

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