Kinoprene_CONF255_gas

Title:	Kinoprene_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350417
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_CONF255_gas
O	4.214723	-3.433777	1.204670
O	4.753326	-1.920446	-0.349773
C	-2.452341	1.173386	0.076081
C	-3.697057	1.723921	0.776780
C	-4.941337	1.894995	-0.091187
C	-4.751398	2.843433	-1.268185
C	-6.001501	3.064532	-2.122824
C	-1.305699	1.069038	1.092707
C	-2.714516	-0.169691	-0.593487
C	-7.128408	3.734496	-1.342855
C	-5.657367	3.884267	-3.362634
C	0.007643	0.706958	0.485639
C	0.748419	-0.342163	0.852140
C	2.051519	-0.705288	0.300423
C	2.598485	0.142354	-0.804993
C	2.664523	-1.778435	0.838673
C	3.973978	-2.329993	0.469363
C	5.454144	-4.088031	0.990174
C	6.559471	-3.422553	1.666543
C	7.476477	-2.905663	2.240085
H	-2.141394	1.888031	-0.695599
H	-3.944377	1.062232	1.614620
H	-3.446960	2.691907	1.225022
H	-5.281502	0.921941	-0.459166
H	-5.744322	2.261320	0.553484
H	-3.957524	2.459608	-1.917462
H	-4.393849	3.813319	-0.900334
H	-6.356988	2.081867	-2.456602
H	-1.570657	0.346646	1.871342
H	-1.200241	2.038366	1.594154
H	-1.809749	-0.574226	-1.047998
H	-3.071262	-0.903641	0.133470
H	-3.466588	-0.092090	-1.378991
H	-6.810415	4.706201	-0.956918
H	-7.462263	3.136062	-0.495186
H	-7.998727	3.903978	-1.978565
H	-6.528516	4.021751	-4.004873
H	-5.293096	4.876658	-3.086964
H	-4.880433	3.402978	-3.958829
H	0.361519	1.369131	-0.300089
H	0.369795	-0.988106	1.639400
H	1.891297	0.175499	-1.635702
H	3.550519	-0.214145	-1.177306
H	2.730074	1.169263	-0.458674
H	2.156676	-2.308889	1.635499
H	5.674636	-4.180159	-0.075970
H	5.326155	-5.091993	1.396414
H	8.286044	-2.432891	2.741337

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	1.347952
O1	C18	1.417823
O2	C17	1.202537
C3	C4	1.530812
C3	H21	1.096766
C3	C9	1.523454
C3	C8	1.535970
C4	H23	1.095658
C4	C5	1.526717
C4	H22	1.095890
C5	H25	1.092968
C5	H24	1.094511
C5	C6	1.523462
C6	H27	1.097194
C6	C7	1.530376
C6	H26	1.095043
C7	C11	1.525622
C7	C10	1.525491
C7	H28	1.097000
C8	H30	1.096434
C8	H29	1.094681
C8	C12	1.491476
C9	H31	1.090336
C9	H33	1.090253
C9	H32	1.092894
C10	H36	1.091012
C10	H34	1.092830
C10	H35	1.090012
C11	H38	1.092487
C11	H39	1.091198
C11	H37	1.090997
C12	C13	1.335562
C12	H40	1.086770
C13	H41	1.086451
C13	C14	1.460932
C14	C15	1.496534
C14	C16	1.348010
C15	H44	1.091693
C15	H43	1.082625
C15	H42	1.091463
C16	C17	1.468087
C16	H45	1.083615
C18	H46	1.092597
C18	C19	1.456737
C18	H47	1.090574
C19	C20	1.198760
C20	H48	1.063092

Total SCF energy

	Value	Units
Total Energy	-853.23006903	Eh
Nuclear Repulsion	1405.93165850	Eh
Electronic Energy	-2259.16172753	Eh
One Electron Energy	-3945.88096904	Eh
Two Electron Energy	1686.71924151	Eh
Potential Energy	-1702.41468869	Eh
Kinetic Energy	849.18461966	Eh
Virial Ratio	2.00476392
Dispersion correction	-0.018637437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.72295	50.76426	-0.95869
y	27.81485	-27.61774	0.19711
z	-12.11620	12.31035	0.19414
μ [Debye]			2.53624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23006903	Eh
Final Single Point Energy	-853.24870647
Nuclear Repulsion	1405.9316585	Eh
Dispersion correction	-0.018637437	Eh

Report data

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