SP_constrD8

Title:	SP_constrD8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484790
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H24LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
SP_constrD8
N	1.057406	1.897629	-1.186791
O	1.907297	1.410277	-0.204820
C	-0.227463	2.126412	-0.553398
C	0.974661	0.944467	-2.278439
H	-0.972658	2.274832	-1.350589
C	-0.191818	3.371498	0.329850
H	1.975250	0.825784	-2.723406
H	0.622232	-0.055643	-1.948621
H	0.291896	1.320673	-3.057975
H	0.058783	4.258834	-0.273892
H	-1.167208	3.538509	0.813822
H	0.572308	3.251054	1.112246
C	0.205931	0.263632	1.037434
C	-0.667463	0.885209	0.252562
O	0.982883	-0.289309	1.735639
Li	2.572567	-0.211965	0.210718
O	2.348086	-1.944292	-0.621173
O	4.375228	-0.189345	0.839268
C	1.186299	-2.751944	-0.543022
H	0.444078	-2.454107	-1.305668
H	1.444167	-3.816013	-0.686950
H	0.755019	-2.622291	0.458088
C	3.089989	-2.134269	-1.813242
H	2.465848	-1.942259	-2.703779
H	3.932747	-1.428078	-1.804485
H	3.484366	-3.164757	-1.865395
C	5.218609	-1.296475	1.089757
H	5.594343	-1.276777	2.128597
H	4.627452	-2.209813	0.936603
H	6.079393	-1.299374	0.396577
C	5.001886	1.071190	1.010274
H	5.871381	1.169041	0.335296
H	4.254348	1.837124	0.760220
H	5.339375	1.200781	2.054254
C	-2.067741	0.399468	0.236181
C	-3.123244	1.230455	-0.182783
C	-2.389954	-0.913579	0.638609
C	-4.439000	0.773235	-0.195351
H	-2.924069	2.258218	-0.493508
C	-3.701625	-1.371482	0.635905
H	-1.593770	-1.598300	0.946869
C	-4.748938	-0.532556	0.215481
H	-3.922144	-2.394404	0.952365
H	-5.241054	1.440110	-0.522788
C	-6.112524	-1.005589	0.203718
C	-7.258372	-1.401728	0.194011
H	-8.278365	-1.754292	0.185639

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	1.387117
N1	C4	1.451572
N1	C3	1.450661
C3	H5	1.101298
C3	C14	1.543942
C3	C6	1.526970
C4	H8	1.110498
C4	H7	1.101481
C4	H9	1.102441
C6	H10	1.102121
C6	H12	1.100245
C6	H11	1.101593
C13	C14	1.328608
C13	O15	1.181900
C14	C35	1.482225
Li16	O2	1.801923
Li16	O18	1.909234
Li16	O15	2.204192
Li16	O17	1.934785
O17	C19	1.417095
O17	C23	1.416877
O18	C31	1.418059
O18	C27	1.414133
C19	H22	1.097740
C19	H21	1.104289
C19	H20	1.105092
C23	H25	1.099556
C23	H26	1.104608
C23	H24	1.104299
C27	H28	1.104877
C27	H29	1.098685
C27	H30	1.105195
C31	H32	1.105075
C31	H34	1.104802
C31	H33	1.099088
C35	C37	1.410625
C35	C36	1.407180
C36	C38	1.392990
C36	H39	1.092024
C37	H41	1.094430
C37	C40	1.389303
C38	H44	1.093265
C38	C42	1.403544
C40	H43	1.093227
C40	C42	1.406207
C42	C45	1.443352
C45	C46	1.212431
C46	H47	1.079239

Solvation input


CPCM Dielectric	-0.02886735822671Eh
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	-1026.06449791006526	Eh
Nuclear Repulsion	1878.51063224257655	Eh
Electronic Energy	-2904.54527880842215	Eh
One Electron Energy	-5129.23330591727427	Eh
Two Electron Energy	2224.68802710885211	Eh
Potential Energy	-2047.01225477363164	Eh
Kinetic Energy	1020.94775686356638	Eh
Virial Ratio	2.00501175600034

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	21.567248354	-19.468228547	2.099019808
y	-2.443151986	-0.078145075	-2.521297061
z	-7.934082609	7.451004347	-0.483078262
μ [Debye]			8.428729268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1026.06449791	Eh
Dispersion correction	-0.09896252	Eh
Final Single Point Energy	-1026.16346043	Eh
CPCM Dielectric	-0.02886736	Eh
Nuclear Repulsion	1878.51063224	Eh

Report data

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