Hydroprene_CONF126_water

Title:	Hydroprene_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350687
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_CONF126_water
O	3.858621	-0.939115	1.011031
O	3.403115	-2.442456	-0.580907
C	-4.082193	-0.472225	-0.252426
C	-3.277368	0.590446	-1.006453
C	-2.666002	1.691051	-0.146270
C	-1.781756	2.624903	-0.964076
C	-1.109687	3.743306	-0.166526
C	-3.243002	-1.208882	0.806393
C	-5.341139	0.099903	0.387537
C	-0.114568	3.199524	0.853731
C	-0.418455	4.723065	-1.107944
C	-1.975532	-1.760949	0.252320
C	-0.756592	-1.397179	0.666268
C	0.504716	-1.882020	0.113876
C	0.429913	-2.888444	-0.988664
C	1.635516	-1.365533	0.644411
C	3.017634	-1.664031	0.267690
C	5.268801	-1.060643	0.773080
C	5.726890	-0.212506	-0.391700
H	-4.394048	-1.216541	-0.993808
H	-3.924268	1.043300	-1.765109
H	-2.473133	0.096297	-1.561970
H	-2.080025	1.244309	0.660901
H	-3.454509	2.275267	0.338588
H	-1.003801	2.036784	-1.466341
H	-2.384519	3.070937	-1.762929
H	-1.891017	4.288784	0.376469
H	-3.848229	-2.030807	1.203708
H	-3.027212	-0.545759	1.648201
H	-5.962560	0.609788	-0.350960
H	-5.947209	-0.687349	0.839764
H	-5.103920	0.819654	1.173281
H	0.381662	4.009793	1.391273
H	0.662047	2.606838	0.362334
H	-0.590280	2.562043	1.600146
H	0.370353	4.226786	-1.679021
H	-1.120583	5.154512	-1.824000
H	0.042360	5.547329	-0.560347
H	-2.084093	-2.481057	-0.553992
H	-0.677303	-0.669185	1.469232
H	1.400234	-3.210668	-1.343693
H	-0.122912	-2.475291	-1.834385
H	-0.122492	-3.768912	-0.656143
H	1.528567	-0.636491	1.439551
H	5.543270	-2.107158	0.633678
H	5.732741	-0.718845	1.696965
H	6.811453	-0.286388	-0.477599
H	5.297423	-0.539022	-1.338109
H	5.477061	0.837705	-0.240759

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	1.336158
O1	C18	1.435269
O2	C17	1.214355
C3	C9	1.523755
C3	C4	1.531525
C3	H20	1.095859
C3	C8	1.538832
C4	H22	1.095252
C4	H21	1.095041
C4	C5	1.524800
C5	H23	1.092919
C5	H24	1.094595
C5	C6	1.524066
C6	C7	1.529244
C6	H25	1.096981
C6	H26	1.095644
C7	H27	1.096753
C7	C10	1.525413
C7	C11	1.524466
C8	H29	1.093132
C8	H28	1.095317
C8	C12	1.489381
C9	H30	1.091570
C9	H31	1.091602
C9	H32	1.091654
C10	H33	1.091665
C10	H35	1.090788
C10	H34	1.093562
C11	H36	1.092996
C11	H38	1.091615
C11	H37	1.091726
C12	H39	1.086499
C12	C13	1.337721
C13	H40	1.086744
C13	C14	1.459831
C14	C15	1.494684
C14	C16	1.351642
C15	H42	1.091584
C15	H43	1.091304
C15	H41	1.082311
C16	H44	1.084061
C16	C17	1.463308
C18	H46	1.088866
C18	H45	1.090853
C18	C19	1.511917
C19	H49	1.090019
C19	H47	1.090465
C19	H48	1.089378

Solvation input


CPCM Dielectric	-0.02029137Eh
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	-816.41454568	Eh
Nuclear Repulsion	1450.41120635	Eh
Electronic Energy	-2266.82575203	Eh
One Electron Energy	-3986.25393351	Eh
Two Electron Energy	1719.42818148	Eh
Potential Energy	-1628.87215493	Eh
Kinetic Energy	812.45760925	Eh
Virial Ratio	2.00487033
Dispersion correction	-0.020846559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.89288	14.81869	-1.07420
y	18.01302	-17.43450	0.57852
z	-3.36567	3.80149	0.43583
μ [Debye]			3.29310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41454568	Eh
Final Single Point Energy	-816.43539224
CPCM Dielectric	-0.02029137	Eh
Nuclear Repulsion	1450.41120635	Eh
Dispersion correction	-0.020846559	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License