Kinoprene_CONF735_gas

Title:	Kinoprene_CONF735_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350314
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF735_gas
O	4.583247	-1.291348	0.554544
O	3.727918	-3.077781	-0.482105
C	-2.966372	0.499435	0.114465
C	-3.981378	1.454815	0.746043
C	-4.530911	2.547624	-0.169396
C	-3.456722	3.448353	-0.768596
C	-3.987463	4.604806	-1.618172
C	-2.443104	-0.476027	1.183662
C	-3.546445	-0.239041	-1.086121
C	-4.753686	5.629489	-0.787719
C	-2.841861	5.281978	-2.363773
C	-1.356712	-1.367979	0.677752
C	-0.057394	-1.130562	0.875314
C	1.048499	-1.923579	0.345488
C	0.711065	-3.154535	-0.435922
C	2.294054	-1.471957	0.593548
C	3.559100	-2.068971	0.150230
C	5.889659	-1.741091	0.234124
C	6.353490	-2.787548	1.135187
C	6.765279	-3.630962	1.881096
H	-2.102679	1.080236	-0.227148
H	-4.819101	0.867633	1.138840
H	-3.516515	1.932370	1.615557
H	-5.123872	2.104775	-0.975641
H	-5.234206	3.146181	0.415326
H	-2.788424	2.845295	-1.391490
H	-2.829755	3.854861	0.034763
H	-4.674728	4.186122	-2.363773
H	-3.278361	-1.080035	1.554208
H	-2.074062	0.102294	2.035244
H	-2.813076	-0.901226	-1.547459
H	-4.408222	-0.845630	-0.796519
H	-3.877418	0.451674	-1.861906
H	-5.618971	5.196711	-0.285253
H	-5.118950	6.447078	-1.411001
H	-4.109377	6.065327	-0.020208
H	-2.119489	5.710299	-1.664940
H	-2.304952	4.576540	-2.999968
H	-3.201301	6.092263	-2.999905
H	-1.662185	-2.226396	0.088512
H	0.222146	-0.263274	1.467590
H	0.094969	-3.822901	0.167975
H	1.588420	-3.698071	-0.762762
H	0.123215	-2.890041	-1.317224
H	2.399985	-0.563403	1.174443
H	6.530269	-0.863767	0.329777
H	5.946605	-2.090901	-0.799393
H	7.116741	-4.388447	2.539067

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	1.418326
O1	C17	1.347978
O2	C17	1.202516
C3	C8	1.538999
C3	C4	1.530320
C3	C9	1.524217
C3	H21	1.095443
C4	H23	1.095541
C4	H22	1.095834
C4	C5	1.527824
C5	H24	1.094417
C5	H25	1.093066
C5	C6	1.524544
C6	H26	1.094668
C6	H27	1.097143
C6	C7	1.529983
C7	C10	1.525361
C7	C11	1.525414
C7	H28	1.097064
C8	H29	1.095347
C8	H30	1.093544
C8	C12	1.493911
C9	H33	1.090171
C9	H31	1.090482
C9	H32	1.092922
C10	H36	1.092777
C10	H34	1.090178
C10	H35	1.091032
C11	H38	1.091173
C11	H39	1.091065
C11	H37	1.092542
C12	C13	1.335524
C12	H40	1.085079
C13	C14	1.460339
C13	H41	1.086794
C14	C16	1.347926
C14	C15	1.496568
C15	H43	1.082593
C15	H44	1.091887
C15	H42	1.091320
C16	H45	1.083573
C16	C17	1.467412
C18	H46	1.090517
C18	C19	1.456752
C18	H47	1.092597
C19	C20	1.198873
C20	H48	1.063125

Total SCF energy

	Value	Units
Total Energy	-853.22869696	Eh
Nuclear Repulsion	1421.92485716	Eh
Electronic Energy	-2275.15355412	Eh
One Electron Energy	-3977.86196605	Eh
Two Electron Energy	1702.70841193	Eh
Potential Energy	-1702.41671292	Eh
Kinetic Energy	849.18801596	Eh
Virial Ratio	2.00475829
Dispersion correction	-0.018684734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.32214	43.55264	-0.76950
y	28.74778	-28.11960	0.62818
z	-8.38267	8.50566	0.12300
μ [Debye]			2.54418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22869696	Eh
Final Single Point Energy	-853.24738169
Nuclear Repulsion	1421.92485716	Eh
Dispersion correction	-0.018684734	Eh

Report data

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