Hydroprene_CONF108_gas

Title:	Hydroprene_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351128
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_CONF108_gas
O	3.666720	-0.942428	1.097601
O	3.293476	-1.328321	-1.069633
C	-4.184899	-0.286522	0.281266
C	-3.360544	0.959384	0.633281
C	-2.514985	1.506342	-0.514448
C	-1.436117	2.466779	-0.033460
C	-0.611385	3.126056	-1.139361
C	-3.400457	-1.583669	0.560615
C	-5.498121	-0.319878	1.055543
C	0.393475	4.103421	-0.537407
C	0.105773	2.100134	-2.011906
C	-2.095663	-1.674041	-0.154792
C	-0.903237	-1.570085	0.438255
C	0.388061	-1.557846	-0.244294
C	0.394014	-1.792920	-1.722240
C	1.477443	-1.309467	0.509522
C	2.871846	-1.207789	0.053306
C	5.061801	-0.809774	0.835559
C	5.748519	-0.472364	2.138515
H	-4.425116	-0.254058	-0.788638
H	-2.711976	0.727356	1.486270
H	-4.026385	1.754328	0.982987
H	-3.168797	2.006697	-1.237375
H	-2.049111	0.679626	-1.053112
H	-1.899004	3.250208	0.577495
H	-0.757796	1.924006	0.636517
H	-1.297442	3.695767	-1.778183
H	-4.026858	-2.436212	0.277281
H	-3.235566	-1.663212	1.639877
H	-5.317344	-0.317951	2.132906
H	-6.113721	0.550377	0.825038
H	-6.083973	-1.210535	0.822076
H	0.952103	4.629940	-1.312594
H	1.117711	3.579250	0.090439
H	-0.098551	4.853682	0.083947
H	0.736249	1.442175	-1.407871
H	-0.591926	1.471495	-2.566146
H	0.749533	2.587745	-2.745649
H	-2.150875	-1.792317	-1.233254
H	-0.874404	-1.443581	1.517076
H	-0.117527	-2.728013	-1.956308
H	1.393720	-1.831602	-2.135769
H	-0.151489	-0.994333	-2.229819
H	1.336465	-1.156802	1.573272
H	5.231506	-0.027506	0.091390
H	5.453177	-1.740960	0.417398
H	5.603080	-1.254076	2.883781
H	6.820077	-0.368176	1.969040
H	5.383042	0.467448	2.552128

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	1.425663
O1	C17	1.338952
O2	C17	1.205526
C3	C8	1.541420
C3	H20	1.097020
C3	C9	1.524851
C3	C4	1.534848
C4	H21	1.096388
C4	H22	1.094337
C4	C5	1.526897
C5	C6	1.522414
C5	H24	1.091172
C5	H23	1.095650
C6	H25	1.096034
C6	H26	1.097083
C6	C7	1.529002
C7	H27	1.096968
C7	C10	1.525560
C7	C11	1.525833
C8	H29	1.094679
C8	H28	1.095210
C8	C12	1.490792
C9	H31	1.090614
C9	H30	1.092426
C9	H32	1.091329
C10	H35	1.091358
C10	H33	1.090964
C10	H34	1.092458
C11	H37	1.090483
C11	H36	1.093283
C11	H38	1.091133
C12	H39	1.086332
C12	C13	1.335811
C13	H40	1.086595
C13	C14	1.460641
C14	C15	1.496536
C14	C16	1.347844
C15	H42	1.082550
C15	H41	1.091266
C15	H43	1.092223
C16	C17	1.470657
C16	H44	1.083857
C18	H45	1.092946
C18	C19	1.511000
C18	H46	1.093225
C19	H49	1.089906
C19	H48	1.089869
C19	H47	1.089792

Total SCF energy

	Value	Units
Total Energy	-816.41139325	Eh
Nuclear Repulsion	1477.62403636	Eh
Electronic Energy	-2294.03542961	Eh
One Electron Energy	-4040.34623905	Eh
Two Electron Energy	1746.31080943	Eh
Potential Energy	-1628.88770428	Eh
Kinetic Energy	812.47631102	Eh
Virial Ratio	2.00484332
Dispersion correction	-0.022295475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.97410	13.39325	-0.58084
y	13.65265	-13.51736	0.13529
z	-0.13987	0.59304	0.45317
μ [Debye]			1.90389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41139325	Eh
Final Single Point Energy	-816.43368873
Nuclear Repulsion	1477.62403636	Eh
Dispersion correction	-0.022295475	Eh

Report data

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