IRC_TSCD6

Title:	IRC_TSCD6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484799
Program:	Orca 6.1.x - CURRENT
Author:	Garcia Padilla, Eduardo
Formula:	C16H26LiNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

49
IRC_TSCD6
N	0.869737	1.361428	-1.487412
O	2.159339	1.111741	-1.168562
C	0.119218	2.076153	-0.645732
C	0.254611	0.354516	-2.323591
H	-0.895755	2.251890	-1.015490
C	0.767740	3.203387	0.107177
H	0.869246	0.208514	-3.224340
H	0.188727	-0.605968	-1.779782
H	-0.756848	0.670483	-2.618610
H	1.142786	3.949717	-0.613656
H	0.038704	3.686902	0.771930
H	1.623616	2.852893	0.699238
C	0.541039	0.536914	1.490656
C	-0.509244	0.823327	0.831317
O	1.624406	0.396847	2.012336
Li	2.669641	0.062243	0.274979
O	2.380475	-1.838367	-0.026170
O	4.560506	0.446180	0.613323
C	1.905979	-2.792017	0.903708
H	0.958562	-3.241585	0.554643
H	2.647650	-3.597720	1.054586
H	1.733841	-2.274691	1.856805
C	2.604436	-2.365265	-1.319554
H	1.677380	-2.803120	-1.732029
H	2.928863	-1.538385	-1.965701
H	3.386014	-3.146621	-1.296230
C	5.423524	-0.037318	-0.399770
H	6.481054	0.101142	-0.111265
H	5.226848	-1.111414	-0.523661
H	5.240699	0.481619	-1.357938
C	4.759939	1.818755	0.905370
H	4.579238	2.442930	0.012799
H	4.048632	2.098069	1.695093
H	5.788526	1.992784	1.269646
C	-1.843207	0.260983	0.620696
C	-2.939727	1.073845	0.302228
C	-2.074581	-1.130101	0.707999
C	-4.216724	0.542491	0.080159
H	-2.804258	2.157552	0.235569
C	-3.334995	-1.670763	0.494249
H	-1.236335	-1.792472	0.945684
C	-4.420047	-0.837123	0.175155
H	-3.501257	-2.749207	0.565923
H	-5.038120	1.219161	-0.160779
O	-5.618486	-1.451751	-0.023266
C	-6.740143	-0.650154	-0.346256
H	-6.585598	-0.102387	-1.291945
H	-7.590425	-1.335324	-0.463903
H	-6.966874	0.069751	0.459083

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	O2	1.351696
N1	C4	1.446184
N1	C3	1.335116
C3	C6	1.502701
C3	H5	1.094429
C4	H7	1.100201
C4	H9	1.099964
C4	H8	1.105712
C6	H11	1.098716
C6	H10	1.103299
C6	H12	1.098138
C13	C14	1.272735
C13	O15	1.210559
C14	C35	1.462891
Li16	O17	1.945926
Li16	O18	1.958891
Li16	O2	1.856250
Li16	O15	2.054966
O17	C19	1.413955
O17	C23	1.414434
O18	C31	1.417402
O18	C27	1.415955
C19	H21	1.105440
C19	H22	1.098022
C19	H20	1.105241
C23	H26	1.105407
C23	H25	1.098403
C23	H24	1.105118
C27	H28	1.104887
C27	H29	1.098960
C27	H30	1.104901
C31	H33	1.098925
C31	H34	1.104977
C31	H32	1.104052
C35	C37	1.412894
C35	C36	1.401614
C36	H39	1.094174
C36	C38	1.400847
C37	H41	1.094480
C37	C40	1.388037
C38	H44	1.091158
C38	C42	1.397748
C40	H43	1.093536
C40	C42	1.405032
C42	O45	1.361394
O45	C46	1.415978
C46	H49	1.103740
C46	H47	1.103748
C46	H48	1.098307

Solvation input


CPCM Dielectric	-0.02374008280894Eh
Parameters:
Epsilon	7.4257
Refrac	1.4050
Epsilon function type	CPCM
Radii (Å):
N	1.8900
O	2.2940
C	1.8500
H	1.2000
Li	1.8200

Total SCF energy

	Value	Units
Total Energy	-1063.27679076067466	Eh
Nuclear Repulsion	1963.14219983743260	Eh
Electronic Energy	-3026.39297055202587	Eh
One Electron Energy	-5350.80810474993177	Eh
Two Electron Energy	2324.41513419790590	Eh
Potential Energy	-2114.35967127088861	Eh
Kinetic Energy	1051.08288051021373	Eh
Virial Ratio	2.01160128328276

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	9.415497917	-8.915827398	0.499670519
y	-1.100847969	0.404933385	-0.695914584
z	-8.840443208	7.613439119	-1.227004089
μ [Debye]			3.803796054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1063.27679076	Eh
Dispersion correction	-0.09924126	Eh
Final Single Point Energy	-1063.37603202	Eh
CPCM Dielectric	-0.02374008	Eh
Nuclear Repulsion	1963.14219984	Eh

Report data

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