1a_S0_sp

Title:	1a_S0_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/478874
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C13H14O2
Calculation type:	Single point
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

29
1a_S0_sp
C	1.490368	-2.627236	0.899213
C	0.674121	-1.594424	0.707434
C	-0.825213	-1.783760	0.606427
C	-1.322977	-1.335470	-0.749499
C	-1.715718	0.093911	-0.950831
O	-2.289842	0.612746	0.132532
C	-2.652828	1.994481	0.053538
O	-1.561901	0.712359	-1.977004
C	-1.407879	-2.149703	-1.794211
C	1.197889	-0.215306	0.521735
C	0.609874	0.872622	1.171704
C	1.101111	2.158318	0.986728
C	2.181802	2.379791	0.141093
C	2.772802	1.305552	-0.512966
C	2.284033	0.019774	-0.324238
H	1.104520	-3.634180	1.002905
H	2.563105	-2.491288	0.967533
H	-1.333080	-1.220343	1.390845
H	-1.058414	-2.838449	0.746613
H	-3.081341	2.243375	1.019086
H	-3.381203	2.147369	-0.740760
H	-1.766361	2.597969	-0.139562
H	-1.152521	-3.198817	-1.701598
H	-1.741110	-1.790362	-2.759495
H	-0.230680	0.713458	1.835546
H	0.638209	2.988701	1.505255
H	2.558567	3.383388	-0.009532
H	3.610409	1.469495	-1.179199
H	2.734259	-0.813971	-0.849293

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.330315
C1	H17	1.083473
C1	H16	1.083313
C2	C10	1.486870
C2	C3	1.514613
C3	C4	1.512372
C3	H19	1.089222
C3	H18	1.091182
C4	C5	1.495965
C4	C9	1.327255
C5	O8	1.207961
C5	O6	1.331347
O6	C7	1.430801
C7	H20	1.085290
C7	H22	1.089637
C7	H21	1.088492
C9	H23	1.083709
C9	H24	1.082563
C10	C11	1.397071
C10	C15	1.396654
C11	H25	1.082844
C11	C12	1.388720
C12	C13	1.389979
C12	H26	1.082906
C13	C14	1.389627
C13	H27	1.082519
C14	H28	1.082742
C14	C15	1.388430
C15	H29	1.083290

Solvation input


CPCM Dielectric	-0.01678623679841Eh
Parameters:
Epsilon	36.7630
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
C	2.0400
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-654.26996758399434	Eh
Nuclear Repulsion	976.52962681433473	Eh
Electronic Energy	-1630.78280927648916	Eh
One Electron Energy	-2825.54575737713412	Eh
Two Electron Energy	1194.76294810064496	Eh
Potential Energy	-1305.83472674414270	Eh
Kinetic Energy	651.56475916014824	Eh
Virial Ratio	2.00415186424038

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.056693475	-0.331994860	-0.275301384
y	-1.058309252	0.865759402	-0.192549850
z	2.251966748	-1.310861237	0.941105512
μ [Debye]			2.539949290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-654.26996758	Eh
Dispersion correction	-0.00170076	Eh
Final Single Point Energy	-654.27166834	Eh
CPCM Dielectric	-0.01678624	Eh
Nuclear Repulsion	976.52962681	Eh

Report data

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