Hydroprene_CONF100_water

Title:	Hydroprene_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350712
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_CONF100_water
O	3.971919	-1.849248	1.325827
O	3.737695	-1.323356	-0.835966
C	-3.775010	0.007323	0.180764
C	-3.102769	1.088912	1.031278
C	-3.360537	2.522895	0.572439
C	-2.853140	2.846021	-0.834268
C	-1.386937	2.502882	-1.104809
C	-3.069992	-1.349327	0.351623
C	-5.256619	-0.115645	0.513440
C	-1.025716	2.824178	-2.550043
C	-0.442872	3.218093	-0.146170
C	-1.721169	-1.345474	-0.280647
C	-0.564221	-1.474063	0.377815
C	0.761316	-1.404082	-0.232113
C	0.829856	-1.128708	-1.700186
C	1.817499	-1.586991	0.591187
C	3.239940	-1.560666	0.246228
C	5.402142	-1.861291	1.210106
C	5.996561	-0.474590	1.303085
H	-3.688984	0.280943	-0.877033
H	-2.022937	0.918729	1.060693
H	-3.443116	0.977725	2.066666
H	-2.897215	3.202810	1.292837
H	-4.431756	2.742689	0.613203
H	-3.473225	2.330208	-1.574340
H	-3.003032	3.915541	-1.021032
H	-1.254066	1.423483	-0.967011
H	-3.681109	-2.122112	-0.126904
H	-3.001723	-1.605836	1.413040
H	-5.399180	-0.461024	1.540262
H	-5.771462	0.841588	0.415115
H	-5.757021	-0.825092	-0.148017
H	-1.667095	2.287046	-3.251546
H	0.007392	2.549615	-2.772503
H	-1.133750	3.891996	-2.756964
H	-0.621245	2.941284	0.894072
H	0.598993	2.979770	-0.368899
H	-0.555359	4.302905	-0.222489
H	-1.715593	-1.187965	-1.355487
H	-0.590088	-1.631876	1.452409
H	1.840957	-1.092943	-2.084236
H	0.345882	-0.175475	-1.925017
H	0.282391	-1.893707	-2.253361
H	1.608606	-1.783844	1.636416
H	5.704654	-2.362395	0.289653
H	5.737899	-2.474077	2.045173
H	5.703503	0.159937	0.467676
H	5.709434	0.018727	2.231760
H	7.083928	-0.554408	1.292961

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	1.434947
O1	C17	1.335892
O2	C17	1.214586
C3	C8	1.538422
C3	H20	1.095994
C3	C9	1.523470
C3	C4	1.531377
C4	H22	1.095549
C4	C5	1.527509
C4	H21	1.093556
C5	H24	1.094295
C5	H23	1.093584
C5	C6	1.529930
C6	H26	1.096002
C6	H25	1.094657
C6	C7	1.529931
C7	C10	1.523947
C7	H27	1.096241
C7	C11	1.523737
C8	H29	1.094104
C8	H28	1.095285
C8	C12	1.489666
C9	H31	1.091341
C9	H30	1.092691
C9	H32	1.091441
C10	H34	1.091872
C10	H33	1.091780
C10	H35	1.093034
C11	H36	1.091120
C11	H38	1.093295
C11	H37	1.091737
C12	H39	1.086334
C12	C13	1.337399
C13	C14	1.460807
C13	H40	1.086428
C14	C15	1.495248
C14	C16	1.351592
C15	H42	1.092444
C15	H41	1.082173
C15	H43	1.091304
C16	H44	1.083924
C16	C17	1.463909
C18	H46	1.088842
C18	H45	1.090804
C18	C19	1.511595
C19	H48	1.090065
C19	H49	1.090340
C19	H47	1.089227

Solvation input


CPCM Dielectric	-0.02019345Eh
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	-816.41337705	Eh
Nuclear Repulsion	1468.05567806	Eh
Electronic Energy	-2284.46905511	Eh
One Electron Energy	-4021.39595166	Eh
Two Electron Energy	1736.92689655	Eh
Potential Energy	-1628.86435364	Eh
Kinetic Energy	812.45097659	Eh
Virial Ratio	2.00487709
Dispersion correction	-0.022556493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.32140	17.25482	-1.06659
y	16.51035	-16.55569	-0.04534
z	-2.71307	3.32738	0.61432
μ [Debye]			3.13070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41337705	Eh
Final Single Point Energy	-816.43593354
CPCM Dielectric	-0.02019345	Eh
Nuclear Repulsion	1468.05567806	Eh
Dispersion correction	-0.022556493	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License