Hydroprene_CONF110_gas

Title:	Hydroprene_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351127
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_CONF110_gas
O	3.654470	-0.920500	1.095430
O	3.287477	-1.338086	-1.067090
C	-4.184620	-0.282009	0.279347
C	-3.352210	0.957444	0.635653
C	-2.506311	1.504495	-0.511746
C	-1.416735	2.451613	-0.028262
C	-0.588762	3.110274	-1.132131
C	-3.408503	-1.584723	0.556148
C	-5.498972	-0.309127	1.051849
C	0.429013	4.071501	-0.525595
C	0.114332	2.083282	-2.014917
C	-2.103325	-1.679636	-0.158091
C	-0.911493	-1.574980	0.436034
C	0.380829	-1.565257	-0.244739
C	0.389267	-1.809726	-1.721067
C	1.468425	-1.307806	0.508683
C	2.863127	-1.204250	0.053350
C	5.049272	-0.782707	0.835075
C	5.730018	-0.420096	2.134393
H	-4.423435	-0.245096	-0.790699
H	-2.702594	0.717240	1.485486
H	-4.012168	1.754610	0.991294
H	-3.158355	2.015556	-1.228721
H	-2.050275	0.677104	-1.057925
H	-1.870181	3.235512	0.589219
H	-0.741758	1.897873	0.636157
H	-1.270641	3.692689	-1.764038
H	-4.039459	-2.432914	0.270078
H	-3.245049	-1.667718	1.635340
H	-6.090555	-1.194909	0.814374
H	-5.319946	-0.312033	2.129446
H	-6.108213	0.566083	0.823279
H	-0.052711	4.823302	0.101998
H	0.992345	4.596611	-1.298328
H	1.148185	3.534299	0.097154
H	0.758657	2.569864	-2.748879
H	0.742135	1.416012	-1.418262
H	-0.591794	1.464365	-2.569477
H	-2.157452	-1.801074	-1.236253
H	-0.884186	-1.445125	1.514508
H	-0.153337	-1.012938	-2.234569
H	-0.123942	-2.745009	-1.950444
H	1.389765	-1.853103	-2.132243
H	1.325147	-1.146900	1.570857
H	5.215896	-0.011134	0.079236
H	5.448026	-1.717712	0.432725
H	5.356779	0.523328	2.532436
H	5.588268	-1.191069	2.891368
H	6.801238	-0.310813	1.966072

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	1.425568
O1	C17	1.338906
O2	C17	1.205558
C3	C8	1.541441
C3	H20	1.096993
C3	C9	1.524800
C3	C4	1.534961
C4	H21	1.096319
C4	H22	1.094303
C4	C5	1.526871
C5	C6	1.522487
C5	H24	1.091264
C5	H23	1.095627
C6	C7	1.529019
C6	H25	1.096081
C6	H26	1.097121
C7	C10	1.525683
C7	C11	1.525898
C7	H27	1.097029
C8	H29	1.094651
C8	H28	1.095157
C8	C12	1.490851
C9	H32	1.090601
C9	H31	1.092371
C9	H30	1.091318
C10	H34	1.090963
C10	H33	1.091392
C10	H35	1.092525
C11	H37	1.093336
C11	H36	1.091154
C11	H38	1.090509
C12	H39	1.086329
C12	C13	1.335815
C13	H40	1.086607
C13	C14	1.460699
C14	C15	1.496456
C14	C16	1.347884
C15	H43	1.082563
C15	H42	1.091216
C15	H41	1.092234
C16	C17	1.470798
C16	H44	1.083805
C18	H45	1.092877
C18	C19	1.511003
C18	H46	1.093218
C19	H47	1.089860
C19	H49	1.089856
C19	H48	1.089726

Total SCF energy

	Value	Units
Total Energy	-816.41133864	Eh
Nuclear Repulsion	1479.00243036	Eh
Electronic Energy	-2295.41376899	Eh
One Electron Energy	-4043.10282014	Eh
Two Electron Energy	1747.68905115	Eh
Potential Energy	-1628.88712341	Eh
Kinetic Energy	812.47578478	Eh
Virial Ratio	2.00484390
Dispersion correction	-0.022355471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.88997	13.30862	-0.58135
y	13.65377	-13.50839	0.14538
z	-0.13402	0.58609	0.45207
μ [Debye]			1.90799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41133864	Eh
Final Single Point Energy	-816.43369411
Nuclear Repulsion	1479.00243036	Eh
Dispersion correction	-0.022355471	Eh

Report data

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