Hydroprene_CONF223_water

Title:	Hydroprene_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350645
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_CONF223_water
O	4.049635	-1.842769	1.366183
O	3.697690	-1.973071	-0.838770
C	-3.807115	-0.248566	0.043551
C	-3.055511	1.066382	0.253519
C	-3.575058	2.225205	-0.587984
C	-2.828119	3.536783	-0.356176
C	-1.315847	3.497611	-0.591617
C	-3.027391	-1.430926	0.642463
C	-5.214516	-0.204441	0.625569
C	-0.963506	3.008525	-1.991411
C	-0.711248	4.874277	-0.339714
C	-1.717232	-1.640148	-0.034670
C	-0.527551	-1.616835	0.575764
C	0.762393	-1.771974	-0.091489
C	0.754040	-1.917126	-1.579441
C	1.858907	-1.756312	0.698487
C	3.259927	-1.867217	0.289134
C	5.471033	-1.919565	1.184809
C	6.076684	-0.581468	0.827209
H	-3.888222	-0.424029	-1.036711
H	-1.999040	0.909960	0.018352
H	-3.089882	1.333889	1.316900
H	-4.634723	2.396193	-0.378820
H	-3.523294	1.947580	-1.645733
H	-3.260086	4.306731	-1.005732
H	-3.011798	3.872077	0.670416
H	-0.869164	2.804945	0.130099
H	-3.632432	-2.336801	0.524561
H	-2.885734	-1.280515	1.717039
H	-5.185384	-0.041147	1.705552
H	-5.812580	0.595413	0.187491
H	-5.746559	-1.140755	0.447518
H	-1.295872	1.984059	-2.168456
H	0.115841	3.028923	-2.153787
H	-1.422796	3.641029	-2.755730
H	0.374452	4.860253	-0.452027
H	-1.105358	5.612041	-1.043235
H	-0.933032	5.230624	0.668265
H	-1.770100	-1.799241	-1.108351
H	-0.494612	-1.458333	1.650077
H	0.268781	-1.052864	-2.036481
H	0.169104	-2.791961	-1.868896
H	1.742971	-2.016992	-2.007484
H	1.705628	-1.645066	1.765748
H	5.719376	-2.679526	0.442633
H	5.849980	-2.261892	2.146317
H	7.161628	-0.683518	0.788320
H	5.743393	-0.220320	-0.144887
H	5.841886	0.173685	1.577412

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	1.434980
O1	C17	1.335766
O2	C17	1.214499
C3	C4	1.529079
C3	H20	1.097420
C3	C9	1.523637
C3	C8	1.537739
C4	H22	1.097051
C4	C5	1.523459
C4	H21	1.093573
C5	H23	1.093561
C5	C6	1.527053
C5	H24	1.094800
C6	C7	1.530991
C6	H26	1.095468
C6	H25	1.096056
C7	C10	1.524064
C7	H27	1.095530
C7	C11	1.524534
C8	H28	1.095712
C8	H29	1.094259
C8	C12	1.489564
C9	H32	1.091538
C9	H30	1.092647
C9	H31	1.090578
C10	H34	1.091683
C10	H35	1.093248
C10	H33	1.091486
C11	H36	1.091584
C11	H38	1.091876
C11	H37	1.092959
C12	H39	1.086691
C12	C13	1.337353
C13	H40	1.086442
C13	C14	1.460565
C14	C15	1.495038
C14	C16	1.351536
C15	H43	1.082210
C15	H42	1.091453
C15	H41	1.091472
C16	H44	1.083935
C16	C17	1.463806
C18	H45	1.090890
C18	H46	1.088709
C18	C19	1.511686
C19	H49	1.090042
C19	H47	1.090427
C19	H48	1.089257

Solvation input


CPCM Dielectric	-0.02017850Eh
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	-816.41454409	Eh
Nuclear Repulsion	1426.16454521	Eh
Electronic Energy	-2242.57908929	Eh
One Electron Energy	-3937.72093233	Eh
Two Electron Energy	1695.14184303	Eh
Potential Energy	-1628.87159567	Eh
Kinetic Energy	812.45705158	Eh
Virial Ratio	2.00487102
Dispersion correction	-0.020037668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.64187	17.62003	-1.02184
y	19.61666	-19.44966	0.16699
z	-3.70341	4.35370	0.65029
μ [Debye]			3.10777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41454409	Eh
Final Single Point Energy	-816.43458176
CPCM Dielectric	-0.0201785	Eh
Nuclear Repulsion	1426.16454521	Eh
Dispersion correction	-0.020037668	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License