SP_constrD0

Title:	SP_constrD0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484781
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H24LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
SP_constrD0
N	0.114290	1.488157	-1.646119
O	1.148196	1.425743	-0.721902
C	-1.111003	1.721729	-0.903779
C	0.069520	0.254161	-2.408964
H	-1.954271	1.551162	-1.591452
C	-1.176268	3.157330	-0.388202
H	1.014966	0.144266	-2.963443
H	-0.059458	-0.641800	-1.765634
H	-0.757551	0.288787	-3.137235
H	-1.132853	3.866787	-1.230582
H	-2.109016	3.331536	0.171395
H	-0.324099	3.352899	0.279717
C	-0.228849	0.456377	1.042544
C	-1.262147	0.707343	0.250988
O	0.692943	0.232493	1.748682
Li	2.089627	0.100212	0.048009
O	2.096842	-1.808697	-0.267345
O	3.906896	0.543353	0.439280
C	1.125451	-2.731978	0.191608
H	0.285178	-2.811461	-0.521707
H	1.575496	-3.731066	0.330053
H	0.752334	-2.371900	1.159158
C	2.754089	-2.220379	-1.452687
H	2.028768	-2.402351	-2.265328
H	3.441083	-1.417284	-1.756217
H	3.334950	-3.143101	-1.275227
C	4.937738	-0.332311	0.851358
H	5.394501	0.015183	1.795520
H	4.491869	-1.323962	1.009042
H	5.723527	-0.405646	0.077542
C	4.331559	1.875836	0.206951
H	5.115565	1.905219	-0.571397
H	3.451715	2.437325	-0.137438
H	4.727251	2.326924	1.134638
C	-2.555208	0.031233	0.536124
C	-3.772975	0.579949	0.096720
C	-2.600235	-1.181711	1.252149
C	-4.985742	-0.060388	0.363329
H	-3.781565	1.525189	-0.451212
C	-3.812222	-1.813224	1.525808
H	-1.667837	-1.647753	1.587170
C	-5.015333	-1.257969	1.079710
H	-5.918424	0.389624	0.009348
H	-3.815036	-2.754620	2.083755
H	-5.966444	-1.756677	1.287383

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	1.388177
N1	C3	1.451540
N1	C4	1.451442
C3	C6	1.526771
C3	H5	1.101403
C3	C14	1.544445
C4	H9	1.102553
C4	H8	1.110520
C4	H7	1.101541
C6	H10	1.102188
C6	H12	1.100252
C6	H11	1.101597
C13	C14	1.325613
C13	O15	1.182563
C14	C35	1.486753
Li16	O2	1.798913
Li16	O18	1.911003
Li16	O15	2.204657
Li16	O17	1.934796
O17	C19	1.416575
O17	C23	1.416507
O18	C27	1.413942
O18	C31	1.417683
C19	H21	1.104484
C19	H22	1.097737
C19	H20	1.105077
C23	H25	1.099569
C23	H26	1.104675
C23	H24	1.104350
C27	H28	1.104910
C27	H30	1.105275
C27	H29	1.098651
C31	H34	1.104833
C31	H33	1.099090
C31	H32	1.105149
C35	C37	1.409238
C35	C36	1.406102
C36	H39	1.092603
C36	C38	1.397110
C37	C40	1.393776
C37	H41	1.094897
C38	H43	1.094399
C38	C42	1.395807
C40	C42	1.398137
C40	H44	1.094321
C42	H45	1.093824

Solvation input


CPCM Dielectric	-0.02553311855312Eh
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	-949.86584093256181	Eh
Nuclear Repulsion	1702.64972932734599	Eh
Electronic Energy	-2652.48763311179209	Eh
One Electron Energy	-4676.94675455618108	Eh
Two Electron Energy	2024.45912144438876	Eh
Potential Energy	-1894.99999089431776	Eh
Kinetic Energy	945.13414996175595	Eh
Virial Ratio	2.00500636970000

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	11.579821930	-9.750426057	1.829395873
y	-4.251155334	1.732607390	-2.518547944
z	-7.604579365	7.742744831	0.138165466
μ [Debye]			7.920000581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-949.86584093	Eh
Dispersion correction	-0.09244721	Eh
Final Single Point Energy	-949.95828814	Eh
CPCM Dielectric	-0.02553312	Eh
Nuclear Repulsion	1702.64972933	Eh

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