Hydroprene_CONF802_gas

Title:	Hydroprene_CONF802_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350945
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_CONF802_gas
O	4.702595	-1.853829	-0.152903
O	3.667918	-3.799344	0.234993
C	-2.887944	0.102845	-0.592714
C	-3.816608	1.318464	-0.555128
C	-3.116594	2.667546	-0.427095
C	-4.096179	3.831890	-0.533732
C	-3.483222	5.233234	-0.436336
C	-2.109138	-0.052506	0.724683
C	-3.678953	-1.156904	-0.928303
C	-2.810865	5.483274	0.910267
C	-2.524188	5.526890	-1.586146
C	-1.137183	-1.187050	0.709798
C	0.176771	-1.028570	0.531630
C	1.171837	-2.096193	0.472209
C	0.697055	-3.501260	0.673520
C	2.445975	-1.727427	0.235286
C	3.623846	-2.600126	0.118563
C	5.957010	-2.516778	-0.288729
C	6.599994	-2.813636	1.050465
H	-2.151210	0.263711	-1.389057
H	-4.536993	1.198780	0.263107
H	-4.411309	1.322640	-1.475095
H	-2.353102	2.744576	-1.207947
H	-2.585130	2.725326	0.526178
H	-4.636762	3.752691	-1.483269
H	-4.854824	3.726345	0.249596
H	-4.317471	5.938750	-0.520504
H	-2.827606	-0.193476	1.540337
H	-1.570253	0.872531	0.939995
H	-3.033886	-2.027328	-1.051326
H	-4.404631	-1.386964	-0.144395
H	-4.232687	-1.032561	-1.859785
H	-2.482062	6.520007	0.996426
H	-1.928920	4.854684	1.045073
H	-3.489985	5.283227	1.740949
H	-2.190356	6.565318	-1.562314
H	-1.630863	4.901357	-1.539399
H	-2.996546	5.356477	-2.555229
H	-1.546172	-2.184920	0.830244
H	0.559606	-0.018246	0.413940
H	-0.049474	-3.757058	-0.080977
H	0.210173	-3.594759	1.645990
H	1.499604	-4.225834	0.619815
H	2.652565	-0.671331	0.107260
H	6.573892	-1.824527	-0.861776
H	5.843868	-3.431279	-0.874045
H	6.027021	-3.544468	1.618036
H	7.598746	-3.222312	0.892879
H	6.701806	-1.908055	1.648488

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	1.425309
O1	C17	1.339534
O2	C17	1.205663
C3	C8	1.538248
C3	C4	1.530215
C3	H20	1.096730
C3	C9	1.524888
C4	C5	1.525265
C4	H21	1.096717
C4	H22	1.095457
C5	H23	1.094798
C5	H24	1.092942
C5	C6	1.525338
C6	H25	1.095501
C6	C7	1.532634
C6	H26	1.095575
C7	H27	1.095814
C7	C10	1.525753
C7	C11	1.525793
C8	C12	1.494024
C8	H29	1.091993
C8	H28	1.096066
C9	H30	1.090360
C9	H32	1.090753
C9	H31	1.092725
C10	H33	1.091032
C10	H35	1.091446
C10	H34	1.091387
C11	H38	1.091460
C11	H36	1.091029
C11	H37	1.091561
C12	C13	1.335416
C12	H39	1.085138
C13	C14	1.460653
C13	H40	1.086816
C14	C16	1.347423
C14	C15	1.496716
C15	H42	1.091556
C15	H41	1.091789
C15	H43	1.082579
C16	H44	1.083701
C16	C17	1.470581
C18	H46	1.091654
C18	C19	1.514924
C18	H45	1.090017
C19	H47	1.088370
C19	H48	1.090576
C19	H49	1.089988

Total SCF energy

	Value	Units
Total Energy	-816.41187690	Eh
Nuclear Repulsion	1369.62234123	Eh
Electronic Energy	-2186.03421813	Eh
One Electron Energy	-3824.22284938	Eh
Two Electron Energy	1638.18863126	Eh
Potential Energy	-1628.88829614	Eh
Kinetic Energy	812.47641925	Eh
Virial Ratio	2.00484378
Dispersion correction	-0.018871661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.04759	22.60315	-0.44444
y	21.64488	-20.93836	0.70652
z	-1.50671	1.45787	-0.04884
μ [Debye]			2.12521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4118769	Eh
Final Single Point Energy	-816.43074856
Nuclear Repulsion	1369.62234123	Eh
Dispersion correction	-0.018871661	Eh

Report data

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