Hydroprene_CONF292_water

Title:	Hydroprene_CONF292_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350620
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_CONF292_water
O	3.989510	-1.065399	0.733728
O	3.400093	-2.567687	-0.807802
C	-4.060569	-0.483908	-0.072368
C	-3.353485	0.557065	-0.945480
C	-2.725985	1.729155	-0.199165
C	-2.002897	2.685097	-1.140725
C	-1.376745	3.904849	-0.462357
C	-3.120566	-1.130187	0.958247
C	-5.287851	0.085600	0.628253
C	-0.277747	3.515915	0.521016
C	-0.830504	4.870446	-1.507944
C	-1.901249	-1.718186	0.337959
C	-0.651628	-1.354960	0.646991
C	0.559497	-1.897745	0.038733
C	0.389204	-2.937701	-1.021294
C	1.735596	-1.405750	0.487345
C	3.084077	-1.765683	0.048125
C	5.376877	-1.278630	0.434700
C	6.188178	-0.407216	1.359568
H	-4.400626	-1.280820	-0.743668
H	-4.073570	0.940107	-1.676507
H	-2.573958	0.059002	-1.532269
H	-2.024956	1.353720	0.551231
H	-3.494098	2.281161	0.352007
H	-1.219919	2.139069	-1.681419
H	-2.709704	3.030434	-1.903505
H	-2.166436	4.421594	0.096542
H	-3.675919	-1.924980	1.468472
H	-2.839835	-0.404975	1.726449
H	-5.018096	0.852093	1.356908
H	-5.977077	0.537458	-0.087565
H	-5.833277	-0.694345	1.162816
H	0.517257	2.959542	0.017177
H	-0.650046	2.892018	1.334537
H	0.176488	4.398882	0.974637
H	-0.038187	4.402357	-2.097562
H	-1.609431	5.193402	-2.201147
H	-0.409777	5.765164	-1.045432
H	-2.074896	-2.476667	-0.420211
H	-0.504939	-0.590918	1.405718
H	-0.159883	-3.793041	-0.623943
H	1.326427	-3.295899	-1.426569
H	-0.207713	-2.538566	-1.843227
H	1.698897	-0.651006	1.264489
H	5.572084	-1.023326	-0.609145
H	5.628859	-2.331711	0.576144
H	5.964249	0.650240	1.219745
H	6.021279	-0.664554	2.405533
H	7.246949	-0.553405	1.146973

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	1.435156
O1	C17	1.334263
O2	C17	1.214779
C3	C4	1.531639
C3	H20	1.096062
C3	C9	1.523624
C3	C8	1.537351
C4	H22	1.095468
C4	C5	1.524643
C4	H21	1.095283
C5	C6	1.524210
C5	H24	1.094760
C5	H23	1.093383
C6	C7	1.529720
C6	H26	1.095750
C6	H25	1.097065
C7	H27	1.096816
C7	C11	1.524470
C7	C10	1.525152
C8	C12	1.489038
C8	H28	1.095647
C8	H29	1.093104
C9	H30	1.091429
C9	H32	1.091587
C9	H31	1.091606
C10	H35	1.091665
C10	H33	1.093360
C10	H34	1.090720
C11	H37	1.091585
C11	H36	1.092942
C11	H38	1.091535
C12	C13	1.337530
C12	H39	1.086402
C13	C14	1.459937
C13	H40	1.086713
C14	C16	1.351488
C14	C15	1.494712
C15	H42	1.082100
C15	H43	1.091418
C15	H41	1.091325
C16	C17	1.463170
C16	H44	1.083946
C18	H46	1.092008
C18	H45	1.092199
C18	C19	1.507631
C19	H48	1.090010
C19	H49	1.089754
C19	H47	1.089912

Solvation input


CPCM Dielectric	-0.02084445Eh
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	-816.41608681	Eh
Nuclear Repulsion	1431.27784119	Eh
Electronic Energy	-2247.69392800	Eh
One Electron Energy	-3947.91413596	Eh
Two Electron Energy	1700.22020796	Eh
Potential Energy	-1628.87520749	Eh
Kinetic Energy	812.45912068	Eh
Virial Ratio	2.00487036
Dispersion correction	-0.020040920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.46778	15.43854	-1.02924
y	18.66527	-18.09207	0.57320
z	-0.71006	1.31245	0.60239
μ [Debye]			3.36322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41608681	Eh
Final Single Point Energy	-816.43612773
CPCM Dielectric	-0.02084445	Eh
Nuclear Repulsion	1431.27784119	Eh
Dispersion correction	-0.020040920	Eh

Report data

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