Kinoprene_CONF148_gas

Title:	Kinoprene_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350460
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_CONF148_gas
O	3.926702	-0.498289	0.539915
O	3.370826	-2.310243	-0.646564
C	-4.205400	-0.535058	0.109513
C	-3.648056	0.454257	-0.918665
C	-3.108124	1.763094	-0.352794
C	-2.575446	2.680978	-1.445834
C	-2.078396	4.044494	-0.962707
C	-3.157654	-0.959502	1.149722
C	-5.455523	-0.009419	0.806961
C	-0.914188	3.921292	0.015148
C	-1.682509	4.913105	-2.152397
C	-1.927036	-1.542539	0.542654
C	-0.694165	-1.059596	0.717931
C	0.529923	-1.614413	0.146197
C	0.402887	-2.819363	-0.732327
C	1.685652	-0.996390	0.461428
C	3.038036	-1.378619	0.037521
C	5.296797	-0.750958	0.272957
C	5.849653	-1.776761	1.147257
C	6.329147	-2.599176	1.876029
H	-4.494971	-1.435674	-0.445687
H	-2.848041	-0.034089	-1.484412
H	-4.434843	0.675274	-1.647764
H	-3.888794	2.287548	0.208002
H	-2.310283	1.547439	0.362448
H	-3.364291	2.839092	-2.189594
H	-1.760882	2.173848	-1.976905
H	-2.907378	4.540182	-0.442824
H	-3.615150	-1.706971	1.807791
H	-2.896462	-0.112988	1.790738
H	-5.240063	0.865198	1.423044
H	-6.219819	0.277637	0.083297
H	-5.890623	-0.766742	1.460931
H	-0.080346	3.379151	-0.438026
H	-1.193579	3.394397	0.927855
H	-0.543713	4.903666	0.312161
H	-0.851392	4.465341	-2.702225
H	-2.510891	5.036357	-2.851723
H	-1.367280	5.908071	-1.834684
H	-2.078636	-2.416338	-0.085337
H	-0.570404	-0.182290	1.347115
H	-0.268048	-2.605259	-1.566308
H	-0.039359	-3.645662	-0.172600
H	1.353022	-3.149961	-1.132001
H	1.639523	-0.127108	1.106768
H	5.806726	0.196621	0.449894
H	5.452838	-1.029961	-0.771713
H	6.742429	-3.339012	2.517996

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	1.418545
O1	C17	1.348001
O2	C17	1.202765
C3	C4	1.531838
C3	H21	1.096908
C3	C9	1.524971
C3	C8	1.536216
C4	H23	1.095202
C4	H22	1.094795
C4	C5	1.524726
C5	H25	1.092991
C5	H24	1.094984
C5	C6	1.523481
C6	C7	1.529590
C6	H26	1.095653
C6	H27	1.096691
C7	H28	1.096903
C7	C11	1.525311
C7	C10	1.525372
C8	C12	1.490934
C8	H29	1.095932
C8	H30	1.093485
C9	H33	1.091113
C9	H32	1.090981
C9	H31	1.091300
C10	H36	1.091113
C10	H34	1.092967
C10	H35	1.090281
C11	H39	1.090994
C11	H38	1.091084
C11	H37	1.092501
C12	H40	1.086683
C12	C13	1.335637
C13	C14	1.460511
C13	H41	1.086672
C14	C15	1.496612
C14	C16	1.347973
C15	H44	1.082493
C15	H42	1.091567
C15	H43	1.091625
C16	H45	1.083625
C16	C17	1.467903
C18	H47	1.092487
C18	H46	1.090523
C18	C19	1.456819
C19	C20	1.198912
C20	H48	1.063147

Total SCF energy

	Value	Units
Total Energy	-853.23010446	Eh
Nuclear Repulsion	1478.96210064	Eh
Electronic Energy	-2332.19220509	Eh
One Electron Energy	-4091.99749816	Eh
Two Electron Energy	1759.80529307	Eh
Potential Energy	-1702.41903544	Eh
Kinetic Energy	849.18893098	Eh
Virial Ratio	2.00475886
Dispersion correction	-0.019718540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.11146	35.26336	-0.84809
y	20.72798	-20.32855	0.39943
z	-5.66668	5.87546	0.20878
μ [Debye]			2.44118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23010446	Eh
Final Single Point Energy	-853.249823
Nuclear Repulsion	1478.96210064	Eh
Dispersion correction	-0.019718540	Eh

Report data

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