Hydroprene_CONF205_water

Title:	Hydroprene_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350653
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_CONF205_water
O	4.000577	-0.777814	0.689111
O	3.521941	-2.406352	-0.766544
C	-3.952121	-0.511918	-0.276585
C	-3.179533	0.584453	-1.016703
C	-2.651919	1.722466	-0.149558
C	-1.779264	2.688593	-0.942685
C	-1.149415	3.809329	-0.114161
C	-3.097296	-1.223326	0.786822
C	-5.240271	0.006310	0.351875
C	-0.134477	4.583092	-0.947522
C	-2.195249	4.758075	0.461303
C	-1.834262	-1.778264	0.226466
C	-0.610016	-1.383112	0.592876
C	0.640153	-1.871405	0.017793
C	0.546095	-2.941989	-1.021287
C	1.778764	-1.297929	0.466657
C	3.150952	-1.583186	0.045461
C	5.406199	-0.913234	0.434729
C	6.024645	-2.047332	1.220301
H	-4.227405	-1.263670	-1.025099
H	-3.828589	1.000588	-1.794247
H	-2.338601	0.126937	-1.548328
H	-2.060919	1.321662	0.680508
H	-3.489465	2.258122	0.305188
H	-0.978089	2.115025	-1.422387
H	-2.363619	3.131507	-1.758371
H	-0.613112	3.345423	0.722631
H	-3.692256	-2.042890	1.203864
H	-2.877542	-0.543574	1.614003
H	-5.042848	0.715224	1.158202
H	-5.864828	0.511709	-0.386999
H	-5.827816	-0.810584	0.774944
H	-0.614910	5.070001	-1.799990
H	0.644882	3.926835	-1.339777
H	0.356018	5.361108	-0.359471
H	-2.770377	5.233291	-0.337642
H	-2.901427	4.247970	1.117549
H	-1.727648	5.552269	1.046369
H	-1.952385	-2.528246	-0.550684
H	-0.518100	-0.620232	1.361248
H	0.000419	-3.800861	-0.627577
H	1.509665	-3.285578	-1.374354
H	-0.021521	-2.579578	-1.880428
H	1.687083	-0.526617	1.222699
H	5.832631	0.039123	0.745546
H	5.590322	-1.023631	-0.634830
H	5.858553	-1.925844	2.290714
H	5.640081	-3.020467	0.917688
H	7.101713	-2.049503	1.050226

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	1.434860
O1	C17	1.335954
O2	C17	1.214326
C3	C4	1.531893
C3	H20	1.095986
C3	C9	1.524091
C3	C8	1.538721
C4	H22	1.095040
C4	C5	1.524923
C4	H21	1.094996
C5	C6	1.524460
C5	H24	1.093254
C5	H23	1.094959
C6	H25	1.095890
C6	C7	1.529448
C6	H26	1.096808
C7	C11	1.524810
C7	C10	1.524237
C7	H27	1.096837
C8	C12	1.489030
C8	H28	1.095256
C8	H29	1.092970
C9	H30	1.091649
C9	H32	1.091564
C9	H31	1.091528
C10	H35	1.091649
C10	H33	1.092977
C10	H34	1.091759
C11	H38	1.091649
C11	H37	1.090666
C11	H36	1.093122
C12	H39	1.086457
C12	C13	1.337602
C13	C14	1.460162
C13	H40	1.086660
C14	C16	1.351587
C14	C15	1.494886
C15	H43	1.091629
C15	H41	1.091069
C15	H42	1.082209
C16	H44	1.083941
C16	C17	1.463447
C18	H45	1.088777
C18	H46	1.090892
C18	C19	1.511879
C19	H47	1.090014
C19	H49	1.090415
C19	H48	1.089246

Solvation input


CPCM Dielectric	-0.02025342Eh
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	-816.41459435	Eh
Nuclear Repulsion	1429.91881948	Eh
Electronic Energy	-2246.33341383	Eh
One Electron Energy	-3945.23653248	Eh
Two Electron Energy	1698.90311865	Eh
Potential Energy	-1628.87289584	Eh
Kinetic Energy	812.45830149	Eh
Virial Ratio	2.00486953
Dispersion correction	-0.020117879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.31047	17.31619	-0.99428
y	16.95179	-16.49716	0.45463
z	-0.56550	1.10303	0.53752
μ [Debye]			3.09664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41459435	Eh
Final Single Point Energy	-816.43471223
CPCM Dielectric	-0.02025342	Eh
Nuclear Repulsion	1429.91881948	Eh
Dispersion correction	-0.020117879	Eh

Report data

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