Hydroprene_CONF270_water

Title:	Hydroprene_CONF270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350629
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF270_water
O	4.365332	-2.353352	1.701844
O	4.293480	-1.876750	-0.481972
C	-3.236178	0.079484	0.046880
C	-2.489742	1.242847	0.701564
C	-3.045823	2.636462	0.417791
C	-3.052494	3.002674	-1.062051
C	-3.492623	4.435898	-1.367087
C	-2.537501	-1.253894	0.353860
C	-4.691610	0.014572	0.491889
C	-2.509060	5.467915	-0.826012
C	-3.675474	4.623764	-2.868820
C	-1.162150	-1.331711	-0.213725
C	-0.059378	-1.584953	0.499428
C	1.296227	-1.654900	-0.040027
C	1.466354	-1.418041	-1.506506
C	2.284188	-1.927609	0.841204
C	3.718959	-2.040358	0.575195
C	5.788812	-2.527586	1.656315
C	6.182133	-3.902813	1.167280
H	-3.216853	0.212340	-1.040983
H	-1.442246	1.220424	0.383253
H	-2.476867	1.077826	1.785138
H	-2.437630	3.354486	0.974374
H	-4.059425	2.733153	0.819340
H	-2.051392	2.841705	-1.481660
H	-3.716811	2.317583	-1.598638
H	-4.463667	4.602095	-0.884708
H	-3.136726	-2.061810	-0.081499
H	-2.514377	-1.424347	1.434600
H	-5.244794	0.911901	0.211969
H	-5.205020	-0.835592	0.039029
H	-4.766429	-0.093490	1.576871
H	-2.405550	5.416620	0.258367
H	-2.828685	6.482661	-1.070546
H	-1.516232	5.322937	-1.259941
H	-2.733959	4.465778	-3.401211
H	-4.404661	3.919935	-3.274710
H	-4.021620	5.631143	-3.107667
H	-1.088337	-1.163014	-1.284678
H	-0.157764	-1.747842	1.569180
H	1.087192	-0.429726	-1.772065
H	0.876512	-2.140372	-2.073465
H	2.494414	-1.487171	-1.837572
H	2.002066	-2.084333	1.875914
H	6.114524	-2.383769	2.685280
H	6.248891	-1.744822	1.051770
H	7.265097	-4.007461	1.238781
H	5.732749	-4.684929	1.779227
H	5.901582	-4.070839	0.128252

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	C18	1.434826
O1	C17	1.336077
O2	C17	1.214267
C3	C8	1.536321
C3	H20	1.096116
C3	C9	1.523328
C3	C4	1.529442
C4	C5	1.527061
C4	H22	1.096143
C4	H21	1.095022
C5	C6	1.524496
C5	H23	1.093271
C5	H24	1.094523
C6	C7	1.529997
C6	H26	1.094802
C6	H25	1.097355
C7	C11	1.524444
C7	H27	1.096922
C7	C10	1.524866
C8	H29	1.094344
C8	H28	1.096055
C8	C12	1.489899
C9	H32	1.092914
C9	H30	1.090673
C9	H31	1.091536
C10	H33	1.090515
C10	H34	1.091635
C10	H35	1.093170
C11	H36	1.093092
C11	H38	1.091640
C11	H37	1.091712
C12	C13	1.337470
C12	H39	1.086668
C13	H40	1.086546
C13	C14	1.460674
C14	C15	1.495194
C14	C16	1.351668
C15	H41	1.091353
C15	H43	1.082262
C15	H42	1.091384
C16	C17	1.463571
C16	H44	1.083873
C18	H45	1.088825
C18	C19	1.511657
C18	H46	1.090810
C19	H47	1.090355
C19	H49	1.089275
C19	H48	1.090014

Solvation input


CPCM Dielectric	-0.02023746Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.41478986	Eh
Nuclear Repulsion	1384.25388554	Eh
Electronic Energy	-2200.66867539	Eh
One Electron Energy	-3853.87519773	Eh
Two Electron Energy	1653.20652233	Eh
Potential Energy	-1628.86950379	Eh
Kinetic Energy	812.45471393	Eh
Virial Ratio	2.00487421
Dispersion correction	-0.019266571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.57587	23.41370	-1.16217
y	18.94651	-18.96314	-0.01663
z	-5.89417	6.42841	0.53424
μ [Debye]			3.25146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41478986	Eh
Final Single Point Energy	-816.43405643
CPCM Dielectric	-0.02023746	Eh
Nuclear Repulsion	1384.25388554	Eh
Dispersion correction	-0.019266571	Eh

Report data

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