Hydroprene_CONF26_water

Title:	Hydroprene_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350631
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_CONF26_water
O	3.540738	-0.582129	1.194232
O	3.259970	-1.039095	-0.977630
C	-4.213381	-0.334989	0.158704
C	-3.423732	0.908312	0.590108
C	-2.496380	1.482570	-0.480174
C	-1.444853	2.412791	0.109700
C	-0.536117	3.101190	-0.908989
C	-3.439104	-1.631510	0.470205
C	-5.574372	-0.391150	0.842014
C	0.397303	4.081108	-0.206463
C	0.271954	2.102094	-1.730905
C	-2.109747	-1.702074	-0.196001
C	-0.940288	-1.568083	0.439688
C	0.361895	-1.498733	-0.216025
C	0.410172	-1.767801	-1.686104
C	1.412829	-1.149882	0.559770
C	2.798555	-0.937118	0.141421
C	4.942387	-0.343315	1.004153
C	5.743836	-1.625090	1.007224
H	-4.378979	-0.286911	-0.924117
H	-2.842224	0.663227	1.487088
H	-4.119320	1.693961	0.900702
H	-3.094578	2.019785	-1.223874
H	-2.005649	0.672166	-1.022006
H	-1.945027	3.180185	0.711491
H	-0.821189	1.842135	0.809845
H	-1.171894	3.670867	-1.597551
H	-4.046667	-2.482633	0.146338
H	-3.319855	-1.714070	1.554715
H	-5.466948	-0.412642	1.929176
H	-6.178629	0.481327	0.588832
H	-6.135994	-1.280064	0.548681
H	1.058473	3.558854	0.489769
H	-0.158879	4.826379	0.365499
H	1.028228	4.615514	-0.919092
H	-0.363638	1.439966	-2.320018
H	0.936657	2.615055	-2.428714
H	0.894856	1.475976	-1.085496
H	-2.127529	-1.818730	-1.275661
H	-0.944305	-1.430663	1.517404
H	1.417142	-1.847074	-2.075105
H	-0.099303	-0.968625	-2.229568
H	-0.119695	-2.691874	-1.919238
H	1.224376	-0.982429	1.613966
H	5.229101	0.285360	1.845581
H	5.111297	0.228860	0.091020
H	6.804696	-1.380326	0.947327
H	5.584993	-2.189892	1.925981
H	5.503687	-2.266179	0.159737

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	1.336138
O1	C18	1.434497
O2	C17	1.214734
C3	C8	1.541916
C3	H20	1.096465
C3	C9	1.523930
C3	C4	1.534748
C4	H21	1.096718
C4	H22	1.094329
C4	C5	1.528155
C5	C6	1.522817
C5	H24	1.091400
C5	H23	1.095231
C6	H25	1.096002
C6	H26	1.097637
C6	C7	1.528863
C7	H27	1.096751
C7	C10	1.524813
C7	C11	1.525358
C8	H29	1.094166
C8	H28	1.094730
C8	C12	1.488623
C9	H31	1.091075
C9	H30	1.092668
C9	H32	1.091619
C10	H35	1.091557
C10	H34	1.091745
C10	H33	1.092993
C11	H36	1.090617
C11	H38	1.093885
C11	H37	1.091740
C12	H39	1.086090
C12	C13	1.337792
C13	H40	1.086449
C13	C14	1.459606
C14	C15	1.495279
C14	C16	1.352042
C15	H41	1.082402
C15	H43	1.090423
C15	H42	1.092520
C16	C17	1.463052
C16	H44	1.083921
C18	H46	1.090746
C18	H45	1.088778
C18	C19	1.511713
C19	H49	1.089450
C19	H48	1.090113
C19	H47	1.090377

Solvation input


CPCM Dielectric	-0.02046098Eh
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	-816.41256059	Eh
Nuclear Repulsion	1492.04169054	Eh
Electronic Energy	-2308.45425113	Eh
One Electron Energy	-4069.66827018	Eh
Two Electron Energy	1761.21401905	Eh
Potential Energy	-1628.86954592	Eh
Kinetic Energy	812.45698533	Eh
Virial Ratio	2.00486866
Dispersion correction	-0.023186153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.54547	12.42433	-1.12114
y	10.85084	-10.77081	0.08003
z	-1.38776	1.95399	0.56622
μ [Debye]			3.19901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41256059	Eh
Final Single Point Energy	-816.43574674
CPCM Dielectric	-0.02046098	Eh
Nuclear Repulsion	1492.04169054	Eh
Dispersion correction	-0.023186153	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License