SP_C21

Title:	SP_C21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484755
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21F2LiN2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
SP_C21
N	1.639096	1.050494	-1.549640
O	2.874843	0.692132	-1.349791
C	1.189525	2.211194	-1.210974
C	0.784028	0.032729	-2.165474
H	0.134824	2.403102	-1.419977
C	2.069293	3.203507	-0.544318
H	1.249074	-0.274947	-3.111620
H	0.736135	-0.825000	-1.481095
H	-0.220419	0.436436	-2.341248
H	2.982129	3.370557	-1.139000
H	1.541001	4.154836	-0.399150
H	2.391558	2.811259	0.435379
C	1.012856	0.393092	1.553274
C	-0.196465	0.237530	1.341957
O	2.220117	0.537710	1.754526
Li	3.346812	-0.112041	0.324122
O	2.983143	-2.016714	0.197173
O	5.261197	0.173647	0.530751
C	2.392351	-2.776769	1.234502
H	1.359364	-3.066269	0.969430
H	2.981745	-3.689595	1.435593
H	2.371520	-2.151380	2.136813
C	3.101202	-2.714414	-1.027108
H	2.112679	-3.056826	-1.383740
H	3.529842	-2.024547	-1.766629
H	3.761748	-3.593583	-0.916388
C	6.141286	-0.703767	-0.147388
H	7.166504	-0.616392	0.254869
H	5.780601	-1.729276	0.011445
H	6.161864	-0.485580	-1.230764
C	5.643834	1.534744	0.437249
H	5.677104	1.865482	-0.615844
H	4.898356	2.130567	0.981941
H	6.635961	1.692029	0.897136
C	-1.552956	0.118674	0.951311
C	-2.432572	1.228273	1.017236
C	-2.065780	-1.109211	0.462305
C	-3.747842	1.102265	0.617795
H	-2.084183	2.199035	1.373839
C	-3.380383	-1.204786	0.053444
H	-1.435174	-1.998055	0.406444
C	-4.258349	-0.109643	0.122435
N	-5.638668	-0.224849	-0.303941
O	-5.876411	-0.892600	-1.294797
O	-6.488893	0.352020	0.350073
F	-3.835373	-2.380084	-0.379355
F	-4.538864	2.173387	0.662510

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	1.302088
N1	C3	1.289974
N1	C4	1.465005
C3	H5	1.092202
C3	C6	1.484287
C4	H8	1.098348
C4	H7	1.098237
C4	H9	1.096718
C6	H12	1.103413
C6	H10	1.102190
C6	H11	1.097813
C13	C14	1.237462
C13	O15	1.232435
C14	C35	1.416615
Li16	O2	1.916099
Li16	O18	1.946582
Li16	O15	1.933306
Li16	O17	1.943232
O17	C19	1.415193
O17	C23	1.414068
O18	C31	1.416947
O18	C27	1.415728
C19	H21	1.105022
C19	H22	1.098048
C19	H20	1.105050
C23	H25	1.098426
C23	H24	1.105265
C23	H26	1.105223
C27	H30	1.105320
C27	H29	1.098631
C27	H28	1.104770
C31	H34	1.104785
C31	H33	1.098832
C31	H32	1.104309
C35	C36	1.417491
C35	C37	1.417680
C36	C38	1.380350
C36	H39	1.091293
C37	H41	1.091251
C37	C40	1.380030
C38	F47	1.332298
C38	C42	1.405247
C40	C42	1.405319
C40	F46	1.332538
C42	N43	1.449258
N43	O44	1.218281
N43	O45	1.217947

Solvation input


CPCM Dielectric	-0.03248655300541Eh
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
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1353.04161910267294	Eh
Nuclear Repulsion	2351.66496564641102	Eh
Electronic Energy	-3704.67246734178025	Eh
One Electron Energy	-6527.25146560583380	Eh
Two Electron Energy	2822.57899826405355	Eh
Potential Energy	-2700.14434430752226	Eh
Kinetic Energy	1347.10272520484909	Eh
Virial Ratio	2.00440864218200

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	61.800415562	-56.015136723	5.785278840
y	-2.169549842	1.998856706	-0.170693136
z	-7.497308696	5.605632353	-1.891676343
μ [Debye]			15.477238821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1353.0416191	Eh
Dispersion correction	-0.09455674	Eh
Final Single Point Energy	-1353.13617585	Eh
CPCM Dielectric	-0.03248655	Eh
Nuclear Repulsion	2351.66496565	Eh

Report data

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