Hydroprene_CONF362_gas

Title:	Hydroprene_CONF362_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351026
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_CONF362_gas
O	4.927390	-2.450402	1.151659
O	3.781137	-4.032646	0.071247
C	-2.562367	0.471019	0.185544
C	-3.447238	1.716958	0.110500
C	-3.925707	2.083970	-1.290148
C	-4.997515	3.170880	-1.307950
C	-4.603323	4.508436	-0.676767
C	-1.243399	0.666089	-0.578255
C	-2.296870	0.093945	1.638494
C	-3.345475	5.094229	-1.307545
C	-5.762216	5.494127	-0.779884
C	-0.418381	-0.574423	-0.642863
C	0.805158	-0.703842	-0.124233
C	1.628889	-1.909944	-0.169933
C	1.061917	-3.112197	-0.857308
C	2.840685	-1.844009	0.415020
C	3.851641	-2.908613	0.500616
C	6.022056	-3.347124	1.320627
C	7.114148	-2.607143	2.056908
H	-3.106971	-0.355474	-0.289574
H	-2.907722	2.559047	0.558659
H	-4.323951	1.554939	0.747198
H	-4.335240	1.189752	-1.771223
H	-3.083055	2.394392	-1.913740
H	-5.297697	3.351510	-2.346185
H	-5.891400	2.794369	-0.798956
H	-4.403025	4.343568	0.387640
H	-0.672680	1.477037	-0.113740
H	-1.463848	0.985559	-1.601748
H	-1.699544	-0.813850	1.722809
H	-1.754577	0.890317	2.153756
H	-3.230182	-0.070619	2.178502
H	-2.471531	4.460140	-1.153730
H	-3.112944	6.072310	-0.883940
H	-3.472251	5.225270	-2.384692
H	-5.994467	5.716843	-1.823513
H	-6.667894	5.096725	-0.319745
H	-5.529026	6.438928	-0.286877
H	-0.880656	-1.417988	-1.148298
H	1.243351	0.152754	0.380361
H	0.123056	-3.406090	-0.384300
H	1.734965	-3.959990	-0.839320
H	0.832119	-2.874761	-1.897781
H	3.129353	-0.908496	0.879687
H	6.374975	-3.695674	0.346810
H	5.701140	-4.229194	1.880446
H	6.781129	-2.276015	3.040211
H	7.970882	-3.265576	2.198784
H	7.452371	-1.734609	1.498723

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	1.338301
O1	C18	1.425115
O2	C17	1.205313
C3	C9	1.524381
C3	C4	1.530030
C3	H20	1.097917
C3	C8	1.536593
C4	C5	1.524941
C4	H21	1.095919
C4	H22	1.095564
C5	C6	1.526585
C5	H23	1.094886
C5	H24	1.093294
C6	H25	1.095750
C6	C7	1.530632
C6	H26	1.095384
C7	H27	1.095565
C7	C11	1.524878
C7	C10	1.524210
C8	H29	1.094622
C8	C12	1.491207
C8	H28	1.095048
C9	H30	1.089954
C9	H31	1.092605
C9	H32	1.090762
C10	H34	1.090942
C10	H35	1.092469
C10	H33	1.090645
C11	H38	1.090909
C11	H37	1.090829
C11	H36	1.092110
C12	C13	1.335206
C12	H39	1.086630
C13	H40	1.086455
C13	C14	1.461268
C14	C16	1.347207
C14	C15	1.496447
C15	H42	1.082622
C15	H43	1.091681
C15	H41	1.091590
C16	H44	1.083711
C16	C17	1.470626
C18	C19	1.510744
C18	H46	1.092901
C18	H45	1.092867
C19	H47	1.089694
C19	H48	1.089796
C19	H49	1.089624

Total SCF energy

	Value	Units
Total Energy	-816.41394048	Eh
Nuclear Repulsion	1359.69735937	Eh
Electronic Energy	-2176.11129985	Eh
One Electron Energy	-3804.32245479	Eh
Two Electron Energy	1628.21115494	Eh
Potential Energy	-1628.89933854	Eh
Kinetic Energy	812.48539806	Eh
Virial Ratio	2.00483522
Dispersion correction	-0.018994355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.89922	26.53471	-0.36451
y	24.24800	-23.53891	0.70909
z	-1.78625	1.93577	0.14953
μ [Debye]			2.06188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41394048	Eh
Final Single Point Energy	-816.43293484
Nuclear Repulsion	1359.69735937	Eh
Dispersion correction	-0.018994355	Eh

Report data

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