Hydroprene_CONF140_water

Title:	Hydroprene_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350676
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_CONF140_water
O	3.944905	-1.073639	1.042902
O	3.447997	-2.554122	-0.557707
C	-4.033744	-0.479811	-0.246265
C	-3.264779	0.599369	-1.014222
C	-2.700959	1.735774	-0.168879
C	-1.902061	2.727556	-1.006152
C	-1.329378	3.913455	-0.228155
C	-3.171525	-1.171535	0.822880
C	-5.314048	0.056965	0.382619
C	-0.300275	3.475524	0.808126
C	-0.717564	4.929388	-1.185720
C	-1.908840	-1.732969	0.268104
C	-0.683543	-1.375931	0.668855
C	0.566082	-1.894387	0.119312
C	0.466193	-2.900368	-0.981947
C	1.710649	-1.412052	0.652412
C	3.084109	-1.759473	0.285383
C	5.351715	-1.253887	0.823413
C	5.861103	-0.418676	-0.329409
H	-4.318529	-1.245473	-0.976896
H	-3.926137	1.016031	-1.781195
H	-2.440510	0.127775	-1.560017
H	-2.065594	1.325720	0.620692
H	-3.512282	2.266834	0.339077
H	-1.079393	2.200863	-1.505441
H	-2.545084	3.108577	-1.807367
H	-2.157565	4.401571	0.299724
H	-3.761687	-1.987390	1.254372
H	-2.950944	-0.480053	1.640163
H	-5.900329	-0.747953	0.829637
H	-5.106169	0.783301	1.170536
H	-5.943916	0.547941	-0.361496
H	0.527751	2.941626	0.333921
H	-0.726820	2.814720	1.563820
H	0.121496	4.334794	1.332978
H	0.114458	4.491211	-1.742847
H	-1.449325	5.285406	-1.913358
H	-0.332571	5.800598	-0.652517
H	-2.027829	-2.463262	-0.527485
H	-0.589106	-0.637441	1.460499
H	-0.095368	-3.773027	-0.644197
H	1.428208	-3.236966	-1.345816
H	-0.088360	-2.479588	-1.822491
H	1.624144	-0.679219	1.446444
H	5.583538	-2.310241	0.681282
H	5.817077	-0.937353	1.755420
H	5.426956	-0.718133	-1.282622
H	5.657898	0.640718	-0.172857
H	6.941954	-0.541287	-0.404902

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	1.336104
O1	C18	1.435193
O2	C17	1.214365
C3	C4	1.531566
C3	H20	1.095976
C3	C9	1.524074
C3	C8	1.537847
C4	H22	1.095314
C4	H21	1.095102
C4	C5	1.524439
C5	H24	1.094664
C5	H23	1.093277
C5	C6	1.524105
C6	C7	1.529576
C6	H25	1.097031
C6	H26	1.095719
C7	C11	1.524259
C7	H27	1.096726
C7	C10	1.524702
C8	C12	1.489080
C8	H28	1.095489
C8	H29	1.093048
C9	H31	1.091600
C9	H30	1.091533
C9	H32	1.091558
C10	H35	1.091653
C10	H33	1.093410
C10	H34	1.090723
C11	H38	1.091573
C11	H36	1.093001
C11	H37	1.091641
C12	H39	1.086484
C12	C13	1.337696
C13	C14	1.460259
C13	H40	1.086732
C14	C15	1.494907
C14	C16	1.351620
C15	H43	1.091375
C15	H41	1.091311
C15	H42	1.082207
C16	C17	1.463490
C16	H44	1.083981
C18	H46	1.088757
C18	H45	1.090792
C18	C19	1.511970
C19	H48	1.090008
C19	H47	1.089391
C19	H49	1.090400

Solvation input


CPCM Dielectric	-0.02024871Eh
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	-816.41487721	Eh
Nuclear Repulsion	1438.69121562	Eh
Electronic Energy	-2255.10609283	Eh
One Electron Energy	-3962.80144469	Eh
Two Electron Energy	1707.69535186	Eh
Potential Energy	-1628.87285325	Eh
Kinetic Energy	812.45797605	Eh
Virial Ratio	2.00487028
Dispersion correction	-0.020383956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.65354	15.59204	-1.06150
y	18.73130	-18.15085	0.58045
z	-3.53252	3.98127	0.44874
μ [Debye]			3.27988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41487721	Eh
Final Single Point Energy	-816.43526116
CPCM Dielectric	-0.02024871	Eh
Nuclear Repulsion	1438.69121562	Eh
Dispersion correction	-0.020383956	Eh

Report data

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