SP_constrD6_179-0

Title:	SP_constrD6_179-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503555
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_179-0
N	1.249099	1.677836	-1.440999
O	2.114239	1.272340	-0.434796
C	0.000647	2.045836	-0.797397
C	1.079635	0.600518	-2.399153
H	-0.768646	2.136574	-1.580989
C	0.132154	3.385401	-0.075910
H	2.055012	0.378588	-2.860163
H	0.697408	-0.331737	-1.932538
H	0.382726	0.909183	-3.195831
H	0.403180	4.178508	-0.791815
H	-0.813759	3.662892	0.415742
H	0.919489	3.319130	0.689703
C	0.408836	0.366633	0.985024
C	-0.465394	0.936776	0.168190
O	1.175196	-0.149961	1.727554
Li	2.709572	-0.306322	0.195675
O	2.415286	-2.112279	-0.443462
O	4.531842	-0.281021	0.774432
C	1.234113	-2.869131	-0.246682
H	0.487489	-2.650356	-1.031499
H	1.460451	-3.950114	-0.256886
H	0.823813	-2.599467	0.735116
C	3.118286	-2.457003	-1.623783
H	2.475535	-2.346052	-2.514946
H	3.979999	-1.780248	-1.714746
H	3.482318	-3.498607	-1.569915
C	5.341809	-1.384720	1.128009
H	5.750024	-1.262291	2.147470
H	4.713815	-2.285698	1.096062
H	6.180450	-1.500351	0.417421
C	5.208512	0.964748	0.781647
H	6.062217	0.948987	0.080023
H	4.482867	1.724978	0.460031
H	5.579239	1.201949	1.795065
C	-1.893286	0.523971	0.246680
C	-2.925272	1.372624	-0.173514
C	-2.264069	-0.742574	0.746547
C	-4.271263	0.991161	-0.102076
H	-2.693105	2.367674	-0.561030
C	-3.594019	-1.130220	0.832787
H	-1.489654	-1.448449	1.063852
C	-4.614014	-0.264671	0.406169
H	-3.864096	-2.115874	1.221359
H	-5.036125	1.691093	-0.442160
O	-5.888806	-0.727181	0.518459
C	-6.948857	0.110276	0.093514
H	-6.866934	0.350500	-0.980577
H	-7.877582	-0.450131	0.265543
H	-6.980642	1.047358	0.675753

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	1.451686
N1	O2	1.387566
N1	C3	1.451992
C3	H5	1.101845
C3	C6	1.527178
C3	C14	1.542584
C4	H8	1.110372
C4	H7	1.101428
C4	H9	1.102566
C6	H11	1.101578
C6	H10	1.102268
C6	H12	1.100205
C13	C14	1.325352
C13	O15	1.185550
C14	C35	1.488437
Li16	O2	1.801135
Li16	O18	1.912137
Li16	O15	2.173801
Li16	O17	1.938190
O17	C19	1.416586
O17	C23	1.416404
O18	C31	1.417701
O18	C27	1.413936
C19	H22	1.097721
C19	H21	1.104471
C19	H20	1.105101
C23	H25	1.099464
C23	H26	1.104699
C23	H24	1.104360
C27	H28	1.104957
C27	H30	1.105271
C27	H29	1.098708
C31	H33	1.099066
C31	H34	1.104861
C31	H32	1.105141
C35	C37	1.411199
C35	C36	1.400632
C36	C38	1.400824
C36	H39	1.092792
C37	H41	1.094834
C37	C40	1.387975
C38	H44	1.091135
C38	C42	1.397464
C40	H43	1.093363
C40	C42	1.404125
C42	O45	1.360742
O45	C46	1.416199
C46	H47	1.103671
C46	H48	1.098262
C46	H49	1.103692

Solvation input


CPCM Dielectric	-0.02759542064532Eh
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	-1064.46409945644268	Eh
Nuclear Repulsion	1955.55681775116454	Eh
Electronic Energy	-3019.99134184054037	Eh
One Electron Energy	-5337.89949134920244	Eh
Two Electron Energy	2317.90814950866206	Eh
Potential Energy	-2123.69522142923779	Eh
Kinetic Energy	1059.23112197279488	Eh
Virial Ratio	2.00494035473004

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	10.831406114	-10.000507941	0.830898173
y	-3.129025732	0.837384101	-2.291641631
z	-8.492813802	8.085060545	-0.407753257
μ [Debye]			6.282035042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.46409946	Eh
Dispersion correction	-0.0993049	Eh
Final Single Point Energy	-1064.56340436	Eh
CPCM Dielectric	-0.02759542	Eh
Nuclear Repulsion	1955.55681775	Eh

Report data

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