Hydroprene_CONF325_gas

Title:	Hydroprene_CONF325_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351040
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_CONF325_gas
O	3.929908	-0.597811	0.504366
O	3.410152	-2.229829	-0.933779
C	-4.058186	-0.420605	-0.149721
C	-3.298924	0.604318	-0.997450
C	-2.623136	1.733828	-0.226304
C	-1.740200	2.584428	-1.133583
C	-0.909167	3.663704	-0.432913
C	-3.151999	-1.121850	0.878402
C	-5.271912	0.183126	0.547052
C	-1.777825	4.700123	0.272368
C	0.119811	3.068352	0.525038
C	-1.908645	-1.677313	0.270624
C	-0.676192	-1.263010	0.575532
C	0.562633	-1.728130	-0.041748
C	0.458394	-2.799637	-1.080928
C	1.704567	-1.137026	0.361504
C	3.067845	-1.413692	-0.115104
C	5.314635	-0.728458	0.190563
C	5.970983	-1.870620	0.939117
H	-4.421895	-1.190897	-0.840467
H	-3.990190	1.031895	-1.731302
H	-2.536585	0.080308	-1.582507
H	-2.012974	1.314340	0.576846
H	-3.377179	2.359704	0.259106
H	-1.056516	1.920432	-1.673408
H	-2.365120	3.057549	-1.898873
H	-0.353898	4.183729	-1.221613
H	-3.725378	-1.931025	1.343512
H	-2.894485	-0.429831	1.684835
H	-5.843566	-0.578698	1.079698
H	-4.980460	0.940308	1.276845
H	-5.943888	0.657408	-0.169727
H	-1.173213	5.521488	0.660046
H	-2.313927	4.268025	1.119428
H	-2.519360	5.128496	-0.404433
H	0.790448	3.838944	0.908051
H	-0.354080	2.599009	1.389435
H	0.733377	2.311085	0.033070
H	-2.049487	-2.438827	-0.491595
H	-0.565862	-0.495166	1.336581
H	1.423223	-3.109638	-1.461592
H	-0.144525	-2.446752	-1.920231
H	-0.050313	-3.673300	-0.669737
H	1.637033	-0.365127	1.119593
H	5.755315	0.223398	0.486699
H	5.452569	-0.843363	-0.886111
H	7.043955	-1.865102	0.743693
H	5.828601	-1.771738	2.015148
H	5.580499	-2.835867	0.622329

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	1.425837
O1	C17	1.338864
O2	C17	1.205605
C3	C4	1.531532
C3	H20	1.096706
C3	C9	1.524177
C3	C8	1.539466
C4	H22	1.094550
C4	C5	1.525499
C4	H21	1.095084
C5	H23	1.092391
C5	H24	1.093583
C5	C6	1.525205
C6	C7	1.531793
C6	H26	1.095462
C6	H25	1.095320
C7	H27	1.095809
C7	C11	1.526732
C7	C10	1.525173
C8	C12	1.491262
C8	H28	1.095379
C8	H29	1.093407
C9	H31	1.091268
C9	H30	1.091273
C9	H32	1.090994
C10	H33	1.091096
C10	H34	1.091616
C10	H35	1.091530
C11	H36	1.090993
C11	H37	1.091805
C11	H38	1.091764
C12	H39	1.086608
C12	C13	1.335499
C13	C14	1.460157
C13	H40	1.086716
C14	C16	1.347601
C14	C15	1.496291
C15	H41	1.082544
C15	H42	1.092002
C15	H43	1.091397
C16	H44	1.084015
C16	C17	1.470451
C18	H45	1.089920
C18	H46	1.091538
C18	C19	1.515143
C19	H48	1.089905
C19	H47	1.090637
C19	H49	1.088363

Total SCF energy

	Value	Units
Total Energy	-816.41114716	Eh
Nuclear Repulsion	1459.49351197	Eh
Electronic Energy	-2275.90465914	Eh
One Electron Energy	-4004.06994322	Eh
Two Electron Energy	1728.16528408	Eh
Potential Energy	-1628.89778914	Eh
Kinetic Energy	812.48664198	Eh
Virial Ratio	2.00483024
Dispersion correction	-0.021689841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.19698	16.68523	-0.51175
y	14.57928	-14.24065	0.33862
z	1.65085	-1.37797	0.27288
μ [Debye]			1.70701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41114716	Eh
Final Single Point Energy	-816.43283701
Nuclear Repulsion	1459.49351197	Eh
Dispersion correction	-0.021689841	Eh

Report data

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