SP_constrD6

Title:	SP_constrD6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484789
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H26LiNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

49
SP_constrD6
N	1.037480	1.704925	-1.515950
O	2.015682	1.355880	-0.594735
C	-0.162771	2.034362	-0.769196
C	0.827609	0.606360	-2.440734
H	-0.994342	2.103305	-1.488524
C	-0.012958	3.376032	-0.055940
H	1.764017	0.420862	-2.990415
H	0.536368	-0.334960	-1.928320
H	0.043695	0.869353	-3.170263
H	0.184693	4.176334	-0.787650
H	-0.927620	3.628303	0.503797
H	0.829609	3.330321	0.650092
C	0.410229	0.391336	1.000018
C	-0.529403	0.911760	0.226585
O	1.250676	-0.074153	1.691809
Li	2.682074	-0.188519	0.036504
O	2.423374	-2.015948	-0.547748
O	4.526176	-0.089919	0.535378
C	1.308217	-2.839331	-0.257672
H	0.507402	-2.700872	-1.006513
H	1.605475	-3.903022	-0.242323
H	0.934708	-2.558932	0.735767
C	3.074260	-2.350070	-1.760425
H	2.372586	-2.305497	-2.612139
H	3.883261	-1.623164	-1.922179
H	3.507469	-3.364737	-1.703433
C	5.389593	-1.157883	0.870822
H	5.856932	-0.990415	1.858006
H	4.788249	-2.076710	0.906901
H	6.185351	-1.273515	0.112405
C	5.163534	1.174144	0.460127
H	5.972987	1.158517	-0.292215
H	4.396646	1.901635	0.158886
H	5.588020	1.456640	1.440311
C	-1.928741	0.424888	0.372895
C	-3.022513	1.228957	0.028657
C	-2.207508	-0.867887	0.864431
C	-4.341904	0.778709	0.164258
H	-2.861157	2.242301	-0.347478
C	-3.509960	-1.323530	1.014690
H	-1.382671	-1.539513	1.123486
C	-4.593286	-0.502475	0.663080
H	-3.709344	-2.328552	1.396227
H	-5.158039	1.445324	-0.118906
O	-5.835206	-1.030770	0.834740
C	-6.957834	-0.235500	0.498146
H	-6.954155	0.034651	-0.571885
H	-7.846737	-0.844335	0.711070
H	-6.996925	0.684512	1.106593

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	C4	1.451246
N1	O2	1.388290
N1	C3	1.451473
C3	H5	1.101679
C3	C6	1.526845
C3	C14	1.544744
C4	H8	1.110618
C4	H7	1.101553
C4	H9	1.102678
C6	H11	1.101614
C6	H10	1.102247
C6	H12	1.100223
C13	C14	1.323612
C13	O15	1.183894
C14	C35	1.488824
Li16	O2	1.796583
Li16	O18	1.912932
Li16	O15	2.191350
Li16	O17	1.935917
O17	C23	1.416289
O17	C19	1.416220
O18	C31	1.417654
O18	C27	1.413704
C19	H21	1.104553
C19	H22	1.097749
C19	H20	1.105097
C23	H25	1.099563
C23	H26	1.104748
C23	H24	1.104423
C27	H28	1.104981
C27	H30	1.105350
C27	H29	1.098708
C31	H33	1.099139
C31	H34	1.104877
C31	H32	1.105204
C35	C37	1.410881
C35	C36	1.400487
C36	C38	1.400680
C36	H39	1.092877
C37	H41	1.094782
C37	C40	1.388009
C38	H44	1.091162
C38	C42	1.397658
C40	H43	1.093341
C40	C42	1.404050
C42	O45	1.360488
O45	C46	1.416349
C46	H49	1.103702
C46	H47	1.103613
C46	H48	1.098256

Solvation input


CPCM Dielectric	-0.02782382577251Eh
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	-1064.46360489914741	Eh
Nuclear Repulsion	1955.57213495716974	Eh
Electronic Energy	-3020.00593489097537	Eh
One Electron Energy	-5337.88681393305797	Eh
Two Electron Energy	2317.88087904208260	Eh
Potential Energy	-2123.69372616037799	Eh
Kinetic Energy	1059.23012126123058	Eh
Virial Ratio	2.00494083724855

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	10.392475356	-9.598513625	0.793961731
y	-2.856777206	0.551898486	-2.304878720
z	-8.834601212	8.515055230	-0.319545981
μ [Debye]			6.249386979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.4636049	Eh
Dispersion correction	-0.09924265	Eh
Final Single Point Energy	-1064.56284755	Eh
CPCM Dielectric	-0.02782383	Eh
Nuclear Repulsion	1955.57213496	Eh

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