Hydroprene_CONF210_water

Title:	Hydroprene_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350651
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_CONF210_water
O	4.130249	-1.361515	1.330212
O	3.780238	-1.642307	-0.861438
C	-3.794746	-0.307097	0.049732
C	-3.102483	1.042820	0.240059
C	-3.677311	2.168916	-0.609778
C	-2.992941	3.515958	-0.387573
C	-1.478807	3.543375	-0.611973
C	-2.957740	-1.444663	0.659054
C	-5.198997	-0.319159	0.640688
C	-1.092952	3.046764	-2.000230
C	-0.941228	4.951139	-0.380251
C	-1.644104	-1.603819	-0.025427
C	-0.453358	-1.492243	0.572756
C	0.839002	-1.590609	-0.100598
C	0.828744	-1.795977	-1.581449
C	1.937283	-1.470629	0.677768
C	3.340499	-1.509987	0.263006
C	5.553237	-1.383169	1.146199
C	6.099227	-2.791153	1.074733
H	-3.874012	-0.499408	-1.027770
H	-2.041358	0.931006	0.000432
H	-3.143073	1.319788	1.300967
H	-4.743964	2.291483	-0.401532
H	-3.612381	1.886360	-1.665594
H	-3.454835	4.258273	-1.048648
H	-3.199359	3.853626	0.633896
H	-1.006168	2.884785	0.124953
H	-3.521873	-2.378740	0.560706
H	-2.814588	-1.270109	1.729780
H	-5.688105	-1.282084	0.482058
H	-5.170374	-0.136083	1.717568
H	-5.836589	0.444611	0.193911
H	-0.014916	3.118585	-2.156819
H	-1.578488	3.640696	-2.779220
H	-1.372163	2.003602	-2.159442
H	-1.364540	5.657012	-1.099470
H	-1.187139	5.314247	0.619716
H	0.144748	4.986793	-0.485102
H	-1.696271	-1.799492	-1.093039
H	-0.422395	-1.296581	1.640927
H	1.818278	-1.856713	-2.015424
H	0.292110	-0.978884	-2.067285
H	0.291719	-2.712827	-1.831125
H	1.783246	-1.323526	1.740633
H	5.949125	-0.866742	2.019297
H	5.832277	-0.804023	0.264876
H	5.832682	-3.365584	1.962151
H	5.748197	-3.328821	0.194629
H	7.187618	-2.746551	1.023639

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	1.435000
O1	C17	1.335918
O2	C17	1.214600
C3	C4	1.528963
C3	H20	1.097396
C3	C9	1.523580
C3	C8	1.538151
C4	H22	1.097217
C4	C5	1.523398
C4	H21	1.093577
C5	H23	1.093681
C5	C6	1.527174
C5	H24	1.094898
C6	C7	1.530918
C6	H26	1.095457
C6	H25	1.096083
C7	H27	1.095531
C7	C11	1.524626
C7	C10	1.524062
C8	H28	1.095636
C8	H29	1.094265
C8	C12	1.489793
C9	H30	1.091611
C9	H31	1.092706
C9	H32	1.090632
C10	H33	1.091714
C10	H34	1.093310
C10	H35	1.091556
C11	H37	1.091904
C11	H38	1.091608
C11	H36	1.093035
C12	H39	1.086648
C12	C13	1.337217
C13	C14	1.460574
C13	H40	1.086385
C14	C15	1.495059
C14	C16	1.351470
C15	H41	1.082220
C15	H43	1.091489
C15	H42	1.091629
C16	C17	1.463759
C16	H44	1.083997
C18	H46	1.090873
C18	H45	1.088910
C18	C19	1.511830
C19	H47	1.090196
C19	H49	1.090502
C19	H48	1.089446

Solvation input


CPCM Dielectric	-0.02014964Eh
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	-816.41446821	Eh
Nuclear Repulsion	1424.38865152	Eh
Electronic Energy	-2240.80311973	Eh
One Electron Energy	-3934.17544254	Eh
Two Electron Energy	1693.37232281	Eh
Potential Energy	-1628.86784117	Eh
Kinetic Energy	812.45337296	Eh
Virial Ratio	2.00487547
Dispersion correction	-0.020063883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.51864	18.49162	-1.02702
y	15.04481	-15.01839	0.02642
z	-3.32265	3.98598	0.66333
μ [Debye]			3.10835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41446821	Eh
Final Single Point Energy	-816.43453209
CPCM Dielectric	-0.02014964	Eh
Nuclear Repulsion	1424.38865152	Eh
Dispersion correction	-0.020063883	Eh

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