SP_constrD18_179-5

Title:	SP_constrD18_179-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503536
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_179-5
N	1.483662	1.775128	-1.474029
O	2.401602	1.306433	-0.543782
C	0.278221	2.134279	-0.748027
C	1.240448	0.750756	-2.472948
H	-0.521175	2.298728	-1.488326
C	0.484696	3.419644	0.049855
H	2.183996	0.537259	-2.999840
H	0.869628	-0.198288	-2.031241
H	0.503912	1.108641	-3.211450
H	0.755002	4.247888	-0.625461
H	-0.431243	3.695336	0.596226
H	1.298604	3.280126	0.776982
C	0.686406	0.346725	0.923343
C	-0.191677	0.980941	0.164242
O	1.466186	-0.223643	1.610864
Li	2.947111	-0.314311	0.018963
O	2.617282	-2.079761	-0.707431
O	4.777181	-0.347965	0.575853
C	1.436617	-2.841602	-0.530774
H	0.684278	-2.591005	-1.300443
H	1.660437	-3.921890	-0.585417
H	1.034938	-2.609876	0.464222
C	3.303081	-2.368735	-1.912281
H	2.645624	-2.222787	-2.787610
H	4.159227	-1.682935	-1.987206
H	3.673349	-3.409596	-1.910028
C	5.571641	-1.478506	0.873794
H	6.001302	-1.401021	1.888898
H	4.925512	-2.365671	0.821965
H	6.394318	-1.584796	0.143238
C	5.476803	0.884346	0.614585
H	6.318500	0.877751	-0.101650
H	4.759522	1.667525	0.331193
H	5.868634	1.079379	1.629110
C	-1.626125	0.584118	0.237263
C	-2.655679	1.490736	-0.058905
C	-2.018350	-0.712404	0.612338
C	-4.000647	1.129851	0.012775
H	-2.413426	2.518522	-0.342747
C	-3.356282	-1.086805	0.699734
H	-1.253933	-1.464097	0.837265
C	-4.392948	-0.175066	0.388952
H	-3.589810	-2.108898	1.000623
H	-4.750707	1.884863	-0.226083
N	-5.724863	-0.544862	0.447151
C	-6.750294	0.467121	0.298973
C	-6.083584	-1.822945	1.026315
H	-7.737804	-0.010562	0.347863
H	-6.703664	1.242956	1.088277
H	-6.677044	0.975757	-0.677017
H	-7.173889	-1.945117	0.982153
H	-5.634373	-2.661327	0.467442
H	-5.770172	-1.916268	2.084605

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	1.388398
N1	C4	1.451320
N1	C3	1.452293
C3	H5	1.101871
C3	C6	1.526896
C3	C14	1.543771
C4	H8	1.110539
C4	H7	1.101580
C4	H9	1.102702
C6	H11	1.101577
C6	H12	1.100284
C6	H10	1.102318
C13	O15	1.185775
C13	C14	1.322684
C14	C35	1.490115
Li16	O15	2.176122
Li16	O2	1.800298
Li16	O18	1.913221
Li16	O17	1.937330
O17	C19	1.416185
O17	C23	1.416153
O18	C27	1.413527
O18	C31	1.417590
C19	H22	1.097752
C19	H21	1.104583
C19	H20	1.105081
C23	H25	1.099510
C23	H26	1.104760
C23	H24	1.104424
C27	H28	1.105011
C27	H30	1.105354
C27	H29	1.098740
C31	H32	1.105210
C31	H33	1.099169
C31	H34	1.104912
C35	C36	1.403443
C35	C37	1.405522
C36	C38	1.394387
C36	H39	1.093434
C37	C40	1.392076
C37	H41	1.095430
C38	H44	1.090727
C38	C42	1.413583
C40	H43	1.090754
C40	C42	1.415108
C42	N45	1.383522
N45	C46	1.448301
N45	C47	1.448312
C46	H48	1.098065
C46	H49	1.107743
C46	H50	1.103011
C47	H53	1.107661
C47	H51	1.098017
C47	H52	1.103184

Solvation input


CPCM Dielectric	-0.02933976892308Eh
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	-1083.93625141745883	Eh
Nuclear Repulsion	2090.35200955316259	Eh
Electronic Energy	-3174.25620320764574	Eh
One Electron Energy	-5631.09852242113902	Eh
Two Electron Energy	2456.84231921349328	Eh
Potential Energy	-2162.39963775776050	Eh
Kinetic Energy	1078.46338634030189	Eh
Virial Ratio	2.00507468788136

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.732837153	0.729528539	-0.003308614
y	-6.577617303	3.543068780	-3.034548523
z	-6.084005800	5.991724937	-0.092280863
μ [Debye]			7.716779608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1083.93625142	Eh
Dispersion correction	-0.10778418	Eh
Final Single Point Energy	-1084.0440356	Eh
CPCM Dielectric	-0.02933977	Eh
Nuclear Repulsion	2090.35200955	Eh

Report data

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