SP_sm4-4beckm

Title:	SP_sm4-4beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337750
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C5H10F2NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_sm4-4beckm
C	0.684102	-0.201976	0.130938
N	1.914501	-0.498816	0.272709
O	2.147910	-2.038028	-0.217108
H	2.810311	-1.966211	-0.929305
H	2.588022	-2.459180	0.544638
C	0.467833	1.225108	0.594002
H	-0.251070	1.197173	1.420826
H	1.398963	1.648798	0.978501
C	-0.447718	-1.018447	-0.410043
H	-0.688882	-0.617193	-1.403054
H	-0.156373	-2.060244	-0.539839
C	-1.710149	-0.957384	0.462919
H	-2.140436	0.047196	0.504641
H	-1.514109	-1.315640	1.478283
F	-2.632604	-1.794072	-0.121107
C	-0.070618	2.120219	-0.530623
H	-1.034654	1.770587	-0.913911
H	0.647738	2.196756	-1.352645
F	-0.253395	3.371728	0.007192

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.515839
C1	N2	1.273615
C1	C9	1.496764
N2	O3	1.632046
O3	H4	0.975273
O3	H5	0.975359
C6	H8	1.092866
C6	C16	1.534905
C6	H7	1.096011
C9	H11	1.089527
C9	H10	1.097832
C9	C12	1.536074
C12	H14	1.094414
C12	F15	1.375520
C12	H13	1.093649
C16	H18	1.094355
C16	F19	1.374382
C16	H17	1.094768

Total SCF energy

	Value	Units
Total Energy	-525.91980332321975	Eh
Nuclear Repulsion	473.04975631129906	Eh
Electronic Energy	-998.96957727124345	Eh
One Electron Energy	-1646.83367872315330	Eh
Two Electron Energy	647.86410145190985	Eh
Potential Energy	-1049.63936013772854	Eh
Kinetic Energy	523.71955681450891	Eh
Virial Ratio	2.00420119218403
Dispersion correction	-0.006293396	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-525.91980332	Eh
Final Single Point Energy	-525.92609672
Nuclear Repulsion	473.04975631	Eh
Dispersion correction	-0.006293396	Eh

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