Hydroprene_CONF911_water

Title:	Hydroprene_CONF911_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350501
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_CONF911_water
O	5.149255	-2.568005	0.207428
O	3.711224	-4.254775	0.473654
C	-2.039708	0.671459	-1.081502
C	-2.541137	2.096331	-1.335776
C	-3.519180	2.654649	-0.308051
C	-3.932420	4.084333	-0.637726
C	-4.838150	4.750834	0.398338
C	-1.206647	0.596840	0.210414
C	-3.173729	-0.347431	-1.089662
C	-5.043318	6.221378	0.052733
C	-6.183377	4.045340	0.528309
C	-0.485359	-0.699334	0.360998
C	0.844954	-0.819203	0.288273
C	1.591358	-2.070014	0.397252
C	0.807813	-3.322981	0.622655
C	2.935023	-1.982206	0.281317
C	3.917693	-3.065549	0.336001
C	6.256905	-3.479250	0.237805
C	7.519092	-2.671056	0.074082
H	-1.366074	0.426575	-1.910342
H	-3.014678	2.122383	-2.323155
H	-1.674986	2.763778	-1.400590
H	-3.069112	2.637768	0.690047
H	-4.403390	2.014043	-0.255036
H	-3.027402	4.691363	-0.751378
H	-4.432068	4.104629	-1.613908
H	-4.331445	4.698543	1.369591
H	-1.867395	0.738765	1.072081
H	-0.486627	1.419576	0.220445
H	-2.799194	-1.371698	-1.064090
H	-3.838131	-0.223255	-0.232431
H	-3.778715	-0.248597	-1.993019
H	-5.657543	6.726966	0.800204
H	-5.545304	6.329650	-0.912020
H	-4.093160	6.755293	-0.009305
H	-6.818448	4.542446	1.264050
H	-6.718965	4.050376	-0.424686
H	-6.079388	3.006152	0.842746
H	-1.098700	-1.580669	0.520102
H	1.437841	0.077645	0.130351
H	0.104265	-3.478626	-0.197245
H	0.211488	-3.232867	1.531886
H	1.425445	-4.207303	0.710392
H	3.360326	-0.997410	0.126560
H	6.157934	-4.209871	-0.567859
H	6.263806	-4.021780	1.185531
H	7.642822	-1.948877	0.881225
H	8.377301	-3.342016	0.094008
H	7.536118	-2.138019	-0.876592

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	1.334476
O1	C18	1.434635
O2	C17	1.214840
C3	C4	1.531779
C3	C9	1.524535
C3	C8	1.539027
C3	H20	1.095777
C4	H22	1.095401
C4	C5	1.524633
C4	H21	1.095371
C5	H23	1.095009
C5	H24	1.093167
C5	C6	1.524286
C6	H26	1.096810
C6	H25	1.095655
C6	C7	1.529052
C7	C11	1.524549
C7	C10	1.524479
C7	H27	1.096730
C8	H29	1.093354
C8	C12	1.490972
C8	H28	1.095080
C9	H30	1.090896
C9	H32	1.091710
C9	H31	1.091648
C10	H35	1.091657
C10	H33	1.091606
C10	H34	1.092914
C11	H36	1.091670
C11	H37	1.093197
C11	H38	1.090686
C12	C13	1.337681
C12	H39	1.085473
C13	C14	1.460659
C13	H40	1.086642
C14	C16	1.351513
C14	C15	1.494883
C15	H43	1.082216
C15	H42	1.091066
C15	H41	1.091532
C16	H44	1.083815
C16	C17	1.463647
C18	C19	1.507680
C18	H45	1.092107
C18	H46	1.092049
C19	H49	1.090046
C19	H48	1.089544
C19	H47	1.090106

Solvation input


CPCM Dielectric	-0.02091934Eh
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	-816.41511515	Eh
Nuclear Repulsion	1344.80577145	Eh
Electronic Energy	-2161.22088660	Eh
One Electron Energy	-3774.80576767	Eh
Two Electron Energy	1613.58488107	Eh
Potential Energy	-1628.86907869	Eh
Kinetic Energy	812.45396353	Eh
Virial Ratio	2.00487554
Dispersion correction	-0.018383444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.57805	29.10870	-0.46935
y	24.68635	-23.52579	1.16057
z	-2.86978	2.76095	-0.10884
μ [Debye]			3.19403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41511515	Eh
Final Single Point Energy	-816.4334986
CPCM Dielectric	-0.02091934	Eh
Nuclear Repulsion	1344.80577145	Eh
Dispersion correction	-0.018383444	Eh

Report data

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