SP_constrD19_179-5

Title:	SP_constrD19_179-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503540
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H21LiN4O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

49
SP_constrD19_179-5
N	1.981238	2.178998	-0.682374
O	2.691759	1.370591	0.186298
C	0.649070	2.253833	-0.119167
C	1.992523	1.596813	-2.014181
H	-0.032943	2.614624	-0.904922
C	0.597117	3.211028	1.069877
H	3.032874	1.549337	-2.372216
H	1.571794	0.570136	-2.034176
H	1.417093	2.232314	-2.706342
H	0.864519	4.230416	0.748755
H	-0.411366	3.236213	1.512480
H	1.309635	2.883408	1.841210
C	1.070482	-0.030469	0.832590
C	0.196754	0.838512	0.298024
O	1.830079	-0.799490	1.305518
Li	3.571372	-0.204698	0.045010
O	3.636967	-1.493373	-1.368113
O	5.190663	-0.344933	1.038977
C	2.543286	-2.248818	-1.858870
H	2.175897	-1.834534	-2.814448
H	2.837648	-3.302191	-2.012945
H	1.739060	-2.206503	-1.111964
C	4.737604	-1.444890	-2.259835
H	4.438306	-1.006093	-3.228174
H	5.515584	-0.815609	-1.804847
H	5.145726	-2.456511	-2.432793
C	6.048967	-1.465733	1.137858
H	6.126509	-1.807917	2.185327
H	5.621729	-2.273008	0.527096
H	7.059115	-1.220808	0.763107
C	5.602408	0.771084	1.811901
H	6.597646	1.124419	1.487439
H	4.858754	1.564763	1.654513
H	5.644153	0.507859	2.883942
C	-1.211598	0.437193	0.228757
C	-2.223363	1.363836	-0.089720
C	-1.615641	-0.893129	0.476563
C	-3.566933	0.987039	-0.166269
H	-1.981218	2.410527	-0.271356
C	-2.953314	-1.279401	0.428521
H	-0.874645	-1.662205	0.706692
C	-3.939883	-0.336692	0.098199
N	-5.346019	-0.735604	0.032005
O	-5.727131	-1.585101	0.812537
O	-6.046908	-0.194018	-0.799473
C	-4.529117	2.025319	-0.464144
N	-5.237236	2.911283	-0.688018
C	-3.252169	-2.673739	0.669441
N	-3.408838	-3.804136	0.854326

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	1.383095
N1	C4	1.453539
N1	C3	1.448266
C3	C6	1.527333
C3	H5	1.101237
C3	C14	1.543299
C4	H8	1.109720
C4	H7	1.101260
C4	H9	1.101848
C6	H10	1.101715
C6	H12	1.099987
C6	H11	1.101621
C13	C14	1.343238
C13	O15	1.179848
C14	C35	1.466053
Li16	O18	1.905188
Li16	O2	1.809756
Li16	O15	2.230417
Li16	O17	1.913610
O17	C19	1.416925
O17	C23	1.417364
O18	C31	1.418605
O18	C27	1.415152
C19	H20	1.104416
C19	H21	1.104528
C19	H22	1.098380
C23	H25	1.099210
C23	H24	1.104447
C23	H26	1.104470
C27	H30	1.104910
C27	H28	1.104669
C27	H29	1.098752
C31	H32	1.104817
C31	H34	1.104673
C31	H33	1.098963
C35	C37	1.412238
C35	C36	1.408461
C36	C38	1.397504
C36	H39	1.089582
C37	H41	1.092480
C37	C40	1.393156
C38	C46	1.446566
C38	C42	1.400464
C40	C42	1.403970
C40	C48	1.446214
C42	N43	1.463124
N43	O45	1.214873
N43	O44	1.214957
C46	N47	1.156064
C48	N49	1.156082

Solvation input


CPCM Dielectric	-0.04196309684865Eh
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	-1339.06360790553003	Eh
Nuclear Repulsion	2521.15802643846609	Eh
Electronic Energy	-3860.18113880457577	Eh
One Electron Energy	-6833.77873106598145	Eh
Two Electron Energy	2973.59759226140568	Eh
Potential Energy	-2671.98174004438488	Eh
Kinetic Energy	1332.91813213885484	Eh
Virial Ratio	2.00461054255209

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	58.212183646	-51.394842813	6.817340834
y	4.243558540	-5.296918686	-1.053360146
z	-7.240579838	6.285228618	-0.955351220
μ [Debye]			17.701282672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1339.06360791	Eh
Dispersion correction	-0.11023053	Eh
Final Single Point Energy	-1339.17383843	Eh
CPCM Dielectric	-0.0419631	Eh
Nuclear Repulsion	2521.15802644	Eh

Report data

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