Hydroprene_CONF111_gas

Title:	Hydroprene_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351126
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_CONF111_gas
O	3.906396	-1.050214	1.387431
O	3.560859	-1.173425	-0.818936
C	-4.164168	-0.400458	0.111320
C	-3.719143	1.040091	0.389091
C	-2.609755	1.581545	-0.506738
C	-2.267188	3.033402	-0.187663
C	-1.003018	3.568246	-0.870145
C	-3.176807	-1.458277	0.635445
C	-5.538497	-0.652306	0.725956
C	0.264219	2.910608	-0.330257
C	-1.073962	3.451757	-2.389667
C	-1.847605	-1.471824	-0.039999
C	-0.669764	-1.396185	0.585201
C	0.635643	-1.364830	-0.069578
C	0.662319	-1.444770	-1.564305
C	1.717982	-1.241222	0.723852
C	3.125253	-1.160303	0.305165
C	5.314568	-0.953576	1.185252
C	5.961553	-2.306006	0.967295
H	-4.253386	-0.529608	-0.975079
H	-3.413649	1.120641	1.439205
H	-4.590882	1.695889	0.286885
H	-2.921949	1.493414	-1.552192
H	-1.717637	0.964695	-0.402359
H	-3.117208	3.669568	-0.457190
H	-2.146695	3.141609	0.895959
H	-0.944213	4.634565	-0.624301
H	-3.638665	-2.443128	0.495060
H	-3.049423	-1.332944	1.715456
H	-6.281960	0.039075	0.327920
H	-5.890288	-1.665959	0.527643
H	-5.513387	-0.518021	1.809738
H	1.156537	3.365610	-0.762729
H	0.306421	1.844116	-0.560326
H	0.335726	3.012809	0.753860
H	-0.225524	3.949752	-2.861225
H	-1.055797	2.409280	-2.713737
H	-1.984371	3.905752	-2.785672
H	-1.875044	-1.548029	-1.123493
H	-0.663063	-1.317374	1.668721
H	0.151944	-2.348368	-1.902142
H	1.667630	-1.445326	-1.965635
H	0.123022	-0.596677	-1.992751
H	1.559978	-1.190573	1.794787
H	5.693356	-0.493234	2.097764
H	5.535085	-0.282743	0.352778
H	5.630262	-2.764326	0.037343
H	7.044234	-2.186553	0.912456
H	5.743000	-2.986589	1.790025

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	1.339255
O1	C18	1.425890
O2	C17	1.205623
C3	C4	1.533097
C3	H20	1.097680
C3	C8	1.539016
C3	C9	1.526429
C4	C5	1.525262
C4	H22	1.095649
C4	H21	1.096610
C5	C6	1.525467
C5	H23	1.094626
C5	H24	1.089621
C6	H25	1.095393
C6	H26	1.095657
C6	C7	1.532960
C7	H27	1.095871
C7	C11	1.525631
C7	C10	1.526387
C8	H28	1.096792
C8	H29	1.094696
C8	C12	1.491035
C9	H32	1.092358
C9	H31	1.091136
C9	H30	1.090494
C10	H33	1.091004
C10	H34	1.091842
C10	H35	1.091269
C11	H37	1.091838
C11	H38	1.091685
C11	H36	1.090969
C12	H39	1.086517
C12	C13	1.335629
C13	C14	1.460755
C13	H40	1.086403
C14	C16	1.347690
C14	C15	1.497101
C15	H42	1.082458
C15	H41	1.091378
C15	H43	1.092552
C16	H44	1.083712
C16	C17	1.470462
C18	H46	1.091631
C18	H45	1.089988
C18	C19	1.514979
C19	H49	1.089882
C19	H48	1.090630
C19	H47	1.088403

Total SCF energy

	Value	Units
Total Energy	-816.41024881	Eh
Nuclear Repulsion	1459.99420687	Eh
Electronic Energy	-2276.40445568	Eh
One Electron Energy	-4005.13303816	Eh
Two Electron Energy	1728.72858247	Eh
Potential Energy	-1628.88760280	Eh
Kinetic Energy	812.47735398	Eh
Virial Ratio	2.00484062
Dispersion correction	-0.021666885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.11658	16.54097	-0.57562
y	11.16852	-11.14403	0.02449
z	-3.67230	4.08480	0.41250
μ [Debye]			1.80108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41024881	Eh
Final Single Point Energy	-816.4319157
Nuclear Repulsion	1459.99420687	Eh
Dispersion correction	-0.021666885	Eh

Report data

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