E055

Title:	E055
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200298
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C17H34O2
Calculation type:	Single point
Method:	DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

53
E055
O	-9.189276	-0.143582	0.069693
C	-8.007606	0.508466	0.032194
O	-8.021232	1.715486	0.022358
C	-6.757265	-0.323572	0.003731
H	-6.805221	-0.995881	-0.871084
H	-6.769265	-1.007691	0.870198
C	-9.244732	-1.560904	0.088513
H	-8.790371	-2.005122	-0.808874
H	-10.305919	-1.831269	0.109416
H	-8.761194	-1.981105	0.982289
C	-5.486369	0.498515	-0.015743
H	-5.471374	1.162136	0.865041
H	-5.506559	1.178023	-0.884018
C	-4.227313	-0.347587	-0.047710
H	-4.225240	-1.038435	0.815371
H	-4.244237	-1.001562	-0.938877
C	-2.947424	0.468338	-0.042448
H	-2.933517	1.118667	0.851286
H	-2.952367	1.163469	-0.901834
C	-1.681129	-0.368008	-0.076416
H	-1.685237	-1.074087	0.774379
H	-1.686563	-1.006818	-0.978786
C	-0.402796	0.450147	-0.044285
H	-0.400008	1.160207	-0.891647
H	-0.398396	1.085264	0.860653
C	0.866168	-0.382294	-0.080203
H	0.856686	-1.101307	0.759657
H	0.869636	-1.007507	-0.992074
C	2.142692	0.437556	-0.025561
H	2.151193	1.159739	-0.862637
H	2.138780	1.059619	0.888445
C	3.413345	-0.392247	-0.063382
H	3.400204	-1.120765	0.768187
H	3.422927	-1.007144	-0.982194
C	4.688450	0.428584	0.007299
H	4.700827	1.159320	-0.822290
H	4.678764	1.041193	0.927632
C	5.960099	-0.399630	-0.032197
H	5.944957	-1.134027	0.794142
H	5.972960	-1.008011	-0.955296
C	7.234398	0.421619	0.047771
H	7.248899	1.157227	-0.777496
H	7.221460	1.028702	0.971737
C	8.506517	-0.405586	0.007128
H	8.491713	-1.142667	0.831270
H	8.521142	-1.011443	-0.917778
C	9.781393	0.416250	0.090291
H	9.792978	1.152224	-0.733198
H	9.763750	1.020672	1.014589
C	11.044157	-0.417678	0.048686
H	11.083749	-1.134997	0.883106
H	11.111923	-1.004047	-0.880805
H	11.951466	0.200381	0.109083

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	1.418531
O1	C2	1.350154
C2	C4	1.502148
C2	O3	1.207137
C4	C11	1.513731
C4	H5	1.104355
C4	H6	1.104051
C7	H10	1.099642
C7	H8	1.099580
C7	H9	1.095286
C11	C14	1.517278
C11	H12	1.102904
C11	H13	1.102742
C14	C17	1.517853
C14	H15	1.105524
C14	H16	1.105508
C17	C20	1.517937
C17	H18	1.105388
C17	H19	1.105340
C20	C23	1.518073
C20	H21	1.105629
C20	H22	1.105613
C23	C26	1.518064
C23	H25	1.105579
C23	H24	1.105538
C26	C29	1.518108
C26	H27	1.105638
C26	H28	1.105627
C29	C32	1.518079
C29	H31	1.105615
C29	H30	1.105584
C32	C35	1.518108
C32	H33	1.105630
C32	H34	1.105625
C35	C38	1.518087
C35	H37	1.105620
C35	H36	1.105598
C38	C41	1.518118
C38	H40	1.105624
C38	H39	1.105624
C41	C44	1.517961
C41	H43	1.105636
C41	H42	1.105620
C44	C47	1.519092
C44	H46	1.105770
C44	H45	1.105766
C47	C50	1.513849
C47	H49	1.104520
C47	H48	1.104503
C50	H52	1.101079
C50	H51	1.101077
C50	H53	1.099479

Solvation input


CPCM Dielectric	-0.01441623Eh
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	-818.67945424	Eh
Nuclear Repulsion	1285.26970300	Eh
Electronic Energy	-2103.94915724	Eh
One Electron Energy	-3657.37107687	Eh
Two Electron Energy	1553.42191963	Eh
Potential Energy	-1634.47587001	Eh
Kinetic Energy	815.79641577	Eh
Virial Ratio	2.00353402

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.78770	-50.25506	0.53264
y	-7.11645	5.03324	-2.08321
z	-0.12767	0.13377	0.00610
μ [Debye]			5.46546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-818.67945424	Eh
Final Single Point Energy	-818.67945424
CPCM Dielectric	-0.01441623	Eh
Nuclear Repulsion	1285.269703	Eh

Report data

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