Hydroprene_CONF849_water

Title:	Hydroprene_CONF849_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350505
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_CONF849_water
O	4.049257	-2.723852	0.004961
O	3.975953	-0.730071	1.016107
C	-3.565087	-0.279533	-0.532092
C	-3.952088	1.042376	0.145744
C	-4.006340	2.235174	-0.806669
C	-2.642561	2.690370	-1.326450
C	-1.649509	3.171978	-0.266553
C	-2.887384	-1.253304	0.448209
C	-4.782553	-0.936604	-1.171076
C	-0.302391	3.477597	-0.911203
C	-2.168200	4.387214	0.492596
C	-1.512220	-0.808521	0.815188
C	-0.400452	-1.468101	0.470541
C	0.964566	-1.035651	0.761715
C	1.137446	0.271936	1.465125
C	1.956338	-1.860214	0.357569
C	3.400077	-1.671119	0.508689
C	5.484488	-2.728864	0.025300
C	6.072710	-1.951764	-1.130243
H	-2.841412	-0.073766	-1.328109
H	-3.263184	1.271690	0.962812
H	-4.929503	0.912580	0.621914
H	-4.504683	3.069422	-0.305910
H	-4.640986	1.989588	-1.664112
H	-2.179535	1.875723	-1.892801
H	-2.795680	3.500131	-2.048959
H	-1.488414	2.364346	0.457033
H	-2.841999	-2.250351	0.002302
H	-3.506611	-1.334460	1.348847
H	-5.293216	-0.253413	-1.852096
H	-4.505425	-1.823094	-1.744066
H	-5.503885	-1.244482	-0.410323
H	-0.390411	4.277133	-1.651511
H	0.103972	2.601878	-1.421024
H	0.431882	3.797697	-0.169556
H	-3.088148	4.173360	1.038796
H	-1.435433	4.740504	1.220429
H	-2.376505	5.214458	-0.191290
H	-1.434141	0.125586	1.363039
H	-0.498515	-2.403562	-0.073449
H	2.172552	0.535078	1.639740
H	0.624414	0.250900	2.428151
H	0.675285	1.073125	0.883979
H	1.670427	-2.778276	-0.142899
H	5.755058	-3.780842	-0.048643
H	5.854204	-2.359148	0.982544
H	7.156697	-2.069984	-1.120968
H	5.707079	-2.325609	-2.086675
H	5.855768	-0.886036	-1.067749

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	1.335449
O1	C18	1.435384
O2	C17	1.214363
C3	H20	1.095303
C3	C9	1.523898
C3	C4	1.535147
C3	C8	1.538994
C4	H21	1.093057
C4	H22	1.094954
C4	C5	1.527351
C5	H23	1.093195
C5	H24	1.094667
C5	C6	1.528813
C6	H26	1.095982
C6	H25	1.094896
C6	C7	1.530190
C7	C11	1.523859
C7	H27	1.096265
C7	C10	1.524370
C8	H28	1.093159
C8	H29	1.095982
C8	C12	1.491168
C9	H31	1.091321
C9	H30	1.091474
C9	H32	1.092636
C10	H34	1.091756
C10	H33	1.093189
C10	H35	1.091632
C11	H37	1.091560
C11	H38	1.093354
C11	H36	1.091042
C12	H39	1.085722
C12	C13	1.337855
C13	C14	1.461188
C13	H40	1.086567
C14	C15	1.494810
C14	C16	1.351610
C15	H43	1.092349
C15	H41	1.082210
C15	H42	1.091359
C16	C17	1.463891
C16	H44	1.083998
C18	H46	1.090732
C18	H45	1.088730
C18	C19	1.511678
C19	H47	1.090454
C19	H48	1.090050
C19	H49	1.089378

Solvation input


CPCM Dielectric	-0.02078976Eh
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	-816.41228522	Eh
Nuclear Repulsion	1442.22426669	Eh
Electronic Energy	-2258.63655191	Eh
One Electron Energy	-3969.65210417	Eh
Two Electron Energy	1711.01555226	Eh
Potential Energy	-1628.86120582	Eh
Kinetic Energy	812.44892060	Eh
Virial Ratio	2.00487829
Dispersion correction	-0.021600185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.10174	18.99853	-1.10321
y	16.74927	-17.17861	-0.42934
z	-6.09672	5.71296	-0.38376
μ [Debye]			3.16316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41228522	Eh
Final Single Point Energy	-816.43388541
CPCM Dielectric	-0.02078976	Eh
Nuclear Repulsion	1442.22426669	Eh
Dispersion correction	-0.021600185	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License