Hydroprene_CONF276_water

Title:	Hydroprene_CONF276_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350628
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_CONF276_water
O	3.853545	-0.838171	0.630655
O	3.316060	-2.450911	-0.814773
C	-4.119256	-0.472606	-0.110173
C	-3.338282	0.543251	-0.948537
C	-2.667421	1.669834	-0.168995
C	-1.787842	2.534254	-1.064159
C	-1.062928	3.675695	-0.349972
C	-3.238330	-1.174680	0.938716
C	-5.336451	0.147129	0.564052
C	-0.054146	3.161571	0.672065
C	-0.371538	4.580089	-1.363893
C	-2.005756	-1.764925	0.346585
C	-0.765003	-1.379829	0.665261
C	0.460754	-1.888824	0.057840
C	0.322744	-2.967159	-0.968019
C	1.618263	-1.323365	0.466930
C	2.974174	-1.624490	0.007232
C	5.243731	-0.995812	0.311561
C	6.023725	-0.015260	1.150076
H	-4.477199	-1.244137	-0.801237
H	-4.015969	0.974569	-1.692736
H	-2.571513	0.012263	-1.522704
H	-2.064289	1.249266	0.639221
H	-3.422095	2.299755	0.312682
H	-1.041784	1.898727	-1.556974
H	-2.404943	2.952220	-1.867204
H	-1.813117	4.273854	0.181336
H	-3.832638	-1.970129	1.400659
H	-2.973514	-0.477745	1.737980
H	-5.049392	0.900184	1.300313
H	-5.989094	0.629877	-0.165722
H	-5.927512	-0.608835	1.084358
H	0.697595	2.528844	0.192179
H	-0.523483	2.572228	1.460845
H	0.472201	3.986496	1.155908
H	0.386484	4.029418	-1.926754
H	-1.081421	4.991279	-2.084167
H	0.127840	5.419904	-0.877074
H	-2.161046	-2.527542	-0.411530
H	-0.639013	-0.606485	1.418321
H	-0.228640	-3.812275	-0.553292
H	1.270867	-3.331993	-1.340996
H	-0.258872	-2.601875	-1.816603
H	1.557385	-0.545128	1.219224
H	5.402349	-0.808004	-0.752458
H	5.557638	-2.020207	0.522808
H	5.740348	1.015243	0.935608
H	5.890068	-0.199446	2.216119
H	7.084700	-0.121328	0.925304

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	C17	1.334259
O1	C18	1.435022
O2	C17	1.214722
C3	C9	1.523225
C3	C4	1.531254
C3	H20	1.095880
C3	C8	1.539190
C4	H22	1.095240
C4	H21	1.095047
C4	C5	1.525428
C5	H23	1.092638
C5	H24	1.094690
C5	C6	1.523877
C6	C7	1.529199
C6	H25	1.096979
C6	H26	1.095623
C7	H27	1.096752
C7	C11	1.524462
C7	C10	1.525295
C8	H29	1.093009
C8	H28	1.095140
C8	C12	1.489378
C9	H31	1.091585
C9	H32	1.091583
C9	H30	1.091593
C10	H33	1.093503
C10	H35	1.091626
C10	H34	1.090769
C11	H38	1.091632
C11	H36	1.093000
C11	H37	1.091699
C12	H39	1.086480
C12	C13	1.337655
C13	H40	1.086754
C13	C14	1.459629
C14	C16	1.351638
C14	C15	1.494737
C15	H42	1.082198
C15	H43	1.091698
C15	H41	1.090983
C16	H44	1.084115
C16	C17	1.463042
C18	H46	1.092038
C18	H45	1.092048
C18	C19	1.507641
C19	H49	1.089698
C19	H47	1.090062
C19	H48	1.090063

Solvation input


CPCM Dielectric	-0.02087643Eh
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	-816.41547249	Eh
Nuclear Repulsion	1448.41310244	Eh
Electronic Energy	-2264.82857493	Eh
One Electron Energy	-3982.18995567	Eh
Two Electron Energy	1717.36138074	Eh
Potential Energy	-1628.87775346	Eh
Kinetic Energy	812.46228098	Eh
Virial Ratio	2.00486569
Dispersion correction	-0.020725537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.27617	14.22764	-1.04853
y	17.76328	-17.16386	0.59943
z	-0.50791	1.05862	0.55071
μ [Debye]			3.37399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41547249	Eh
Final Single Point Energy	-816.43619802
CPCM Dielectric	-0.02087643	Eh
Nuclear Repulsion	1448.41310244	Eh
Dispersion correction	-0.020725537	Eh

Report data

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