E104

Title:	E104
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200249
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C10H20O2
Calculation type:	Single point
Method:	RKS

JOB |

Atomic coordinates [Å]

32
E104
O	-1.921926	-1.157569	-0.460702
C	-2.210967	0.121916	-0.170902
O	-1.379791	0.997531	-0.084695
C	-3.687859	0.306108	0.023382
H	-3.998025	-0.375673	0.832037
H	-4.192439	-0.088275	-0.873270
C	-0.535766	-1.483487	-0.647564
H	-0.533969	-2.375484	-1.290650
H	-0.051501	-0.664397	-1.200593
C	0.153252	-1.752149	0.669713
H	-0.399821	-2.541945	1.203128
H	0.076435	-0.850603	1.299747
C	1.611098	-2.161590	0.512514
H	2.034075	-2.322524	1.518320
H	1.663447	-3.143918	0.012481
C	2.482213	-1.167181	-0.245815
H	3.525325	-1.527612	-0.230480
H	2.203812	-1.158186	-1.315462
C	2.431750	0.252936	0.292010
H	1.403018	0.648357	0.207821
H	2.650751	0.244366	1.376473
C	3.385214	1.205311	-0.409260
H	4.417592	0.823386	-0.316731
H	3.171872	1.196684	-1.493091
C	3.313832	2.624138	0.113585
H	2.304197	3.047373	-0.003475
H	3.558924	2.673283	1.185934
H	4.010547	3.294747	-0.409704
C	-4.085846	1.732066	0.311702
H	-3.801299	2.404238	-0.509471
H	-5.171203	1.818146	0.452542
H	-3.599527	2.109921	1.221425

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.436168
O1	C2	1.343358
C2	C4	1.500961
C2	O3	1.210366
C4	C29	1.508270
C4	H5	1.102248
C4	H6	1.101873
C7	C10	1.510677
C7	H9	1.100574
C7	H8	1.099646
C10	C13	1.522389
C10	H12	1.102556
C10	H11	1.101907
C13	C16	1.524058
C13	H15	1.103513
C13	H14	1.102930
C16	C19	1.519386
C16	H18	1.105320
C16	H17	1.103734
C19	C22	1.519175
C19	H21	1.106388
C19	H20	1.105321
C22	C25	1.513781
C22	H24	1.104662
C22	H23	1.104641
C25	H27	1.101098
C25	H26	1.100997
C25	H28	1.099527
C29	H30	1.098684
C29	H32	1.098579
C29	H31	1.097837

Solvation input


CPCM Dielectric	-0.00687917Eh
Parameters:
Epsilon	7.4257
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
O	2.2940
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-543.54914240	Eh
Nuclear Repulsion	738.16258350	Eh
Electronic Energy	-1281.71172590	Eh
One Electron Energy	-2200.79418902	Eh
Two Electron Energy	919.08246312	Eh
Potential Energy	-1085.25324987	Eh
Kinetic Energy	541.70410748	Eh
Virial Ratio	2.00340598

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.64979	-9.99501	-0.34523
y	3.35891	-4.17974	-0.82083
z	1.73566	-1.77603	-0.04037
μ [Debye]			2.26574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-543.5491424	Eh
CPCM Dielectric	-0.00687917	Eh
Nuclear Repulsion	738.1625835	Eh

Report data

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