SP_constrD18

Title:	SP_constrD18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484785
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H29LiN2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

53
SP_constrD18
N	1.491101	1.769859	-1.476169
O	2.418611	1.303257	-0.553965
C	0.292449	2.135606	-0.742650
C	1.236993	0.742707	-2.469270
H	-0.509077	2.306520	-1.479062
C	0.511408	3.418232	0.056004
H	2.174831	0.527054	-3.005444
H	0.870544	-0.205019	-2.020932
H	0.492701	1.098529	-3.201042
H	0.787534	4.244640	-0.619185
H	-0.401288	3.701089	0.604174
H	1.325544	3.271461	0.781432
C	0.686256	0.352987	0.937253
C	-0.185524	0.984704	0.169897
O	1.467823	-0.213358	1.625201
Li	2.948642	-0.314735	0.026980
O	2.612639	-2.085490	-0.686265
O	4.778527	-0.351872	0.584850
C	1.430678	-2.844635	-0.507359
H	0.679377	-2.596070	-1.278703
H	1.652751	-3.925521	-0.557326
H	1.028591	-2.608261	0.486387
C	3.298021	-2.379626	-1.890128
H	2.640999	-2.235064	-2.766016
H	4.155537	-1.695760	-1.967105
H	3.666268	-3.421193	-1.884579
C	5.569252	-1.482406	0.892261
H	6.000629	-1.397119	1.906029
H	4.920003	-2.367779	0.849447
H	6.390707	-1.598366	0.161775
C	5.482515	0.878280	0.611881
H	6.324240	0.861766	-0.104177
H	4.767873	1.661046	0.320715
H	5.875077	1.081494	1.624530
C	-1.620914	0.589230	0.232945
C	-2.647424	1.499221	-0.063300
C	-2.016624	-0.708693	0.599026
C	-3.993174	1.139995	-0.000726
H	-2.401718	2.528228	-0.339814
C	-3.355578	-1.081596	0.677452
H	-1.254197	-1.462403	0.823914
C	-4.389208	-0.166551	0.366249
H	-3.592230	-2.104937	0.971571
H	-4.741007	1.897311	-0.239256
N	-5.721754	-0.534514	0.415491
C	-6.745168	0.479201	0.265160
C	-6.085715	-1.816766	0.981983
H	-7.733492	0.002648	0.307862
H	-6.701370	1.252518	1.057025
H	-6.666519	0.990810	-0.708909
H	-7.176009	-1.936409	0.931461
H	-5.635236	-2.651296	0.418312
H	-5.777740	-1.919503	2.040964

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	1.388687
N1	C4	1.451159
N1	C3	1.452098
C3	H5	1.101798
C3	C6	1.526735
C3	C14	1.544596
C4	H8	1.110620
C4	H7	1.101603
C4	H9	1.102756
C6	H11	1.101595
C6	H12	1.100275
C6	H10	1.102305
C13	O15	1.185270
C13	C14	1.322082
C14	C35	1.490208
Li16	O15	2.181149
Li16	O2	1.798980
Li16	O18	1.913394
Li16	O17	1.938347
O17	C19	1.416100
O17	C23	1.416175
O18	C27	1.413455
O18	C31	1.417605
C19	H22	1.097760
C19	H21	1.104594
C19	H20	1.105083
C23	H25	1.099514
C23	H26	1.104762
C23	H24	1.104426
C27	H28	1.105027
C27	H30	1.105371
C27	H29	1.098746
C31	H32	1.105221
C31	H33	1.099188
C31	H34	1.104925
C35	C36	1.403413
C35	C37	1.405420
C36	C38	1.394275
C36	H39	1.093475
C37	C40	1.392123
C37	H41	1.095422
C38	H44	1.090724
C38	C42	1.413710
C40	H43	1.090751
C40	C42	1.415113
C42	N45	1.383293
N45	C46	1.448307
N45	C47	1.448292
C46	H48	1.098049
C46	H49	1.107695
C46	H50	1.103059
C47	H53	1.107630
C47	H51	1.098002
C47	H52	1.103221

Solvation input


CPCM Dielectric	-0.02936194787865Eh
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	-1083.93600923146619	Eh
Nuclear Repulsion	2090.38825014708755	Eh
Electronic Energy	-3174.29218478662369	Eh
One Electron Energy	-5631.15501503122323	Eh
Two Electron Energy	2456.86283024459954	Eh
Potential Energy	-2162.39886062857840	Eh
Kinetic Energy	1078.46285139711222	Eh
Virial Ratio	2.00507496185637

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.756952409	0.700780043	-0.056172367
y	-6.632482275	3.586909627	-3.045572649
z	-6.102873201	6.046408056	-0.056465146
μ [Debye]			7.743877180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1083.93600923	Eh
Dispersion correction	-0.10777008	Eh
Final Single Point Energy	-1084.04377931	Eh
CPCM Dielectric	-0.02936195	Eh
Nuclear Repulsion	2090.38825015	Eh

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