Kinoprene_CONF339_gas

Title:	Kinoprene_CONF339_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350390
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_CONF339_gas
O	3.549153	-1.847671	-0.752043
O	2.995956	-1.628582	1.403228
C	-4.425150	-0.314621	-0.574295
C	-3.719494	0.950198	-1.083749
C	-2.715702	1.602564	-0.136447
C	-1.968165	2.757379	-0.793812
C	-0.932059	3.436032	0.104918
C	-3.569365	-1.589185	-0.713807
C	-4.988870	-0.148867	0.833412
C	0.217321	2.498772	0.465404
C	-0.396015	4.699447	-0.560299
C	-2.327301	-1.626038	0.110980
C	-1.094074	-1.747696	-0.388222
C	0.140513	-1.730799	0.390835
C	0.021465	-1.617968	1.878299
C	1.298972	-1.795397	-0.295637
C	2.658381	-1.744663	0.254647
C	4.920084	-1.741865	-0.404692
C	5.331058	-0.360127	-0.191596
C	5.690797	0.773469	-0.040639
H	-5.279218	-0.478377	-1.240412
H	-3.216403	0.711650	-2.027456
H	-4.484239	1.691186	-1.339503
H	-3.231556	1.975626	0.753809
H	-2.000962	0.857421	0.213226
H	-2.695144	3.505365	-1.129473
H	-1.467075	2.399203	-1.701136
H	-1.434924	3.732035	1.033904
H	-3.312080	-1.730629	-1.767064
H	-4.197782	-2.443234	-0.434399
H	-5.645325	0.720783	0.890859
H	-5.575280	-1.021375	1.126387
H	-4.209576	-0.011553	1.584078
H	0.948223	2.997433	1.103462
H	0.741915	2.159440	-0.430892
H	-0.119876	1.609817	0.999027
H	-1.197215	5.405753	-0.784080
H	0.326657	5.210894	0.077254
H	0.106938	4.462972	-1.500914
H	-2.460517	-1.541969	1.185162
H	-0.977905	-1.830983	-1.465198
H	-0.593485	-2.430572	2.268811
H	-0.479465	-0.684450	2.144310
H	0.980871	-1.639884	2.379339
H	1.247557	-1.876583	-1.374905
H	5.467231	-2.161592	-1.249462
H	5.153435	-2.338570	0.480169
H	6.001618	1.779508	0.106125

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	1.348151
O1	C18	1.418203
O2	C17	1.202776
C3	C8	1.541540
C3	H21	1.095427
C3	C9	1.525416
C3	C4	1.535337
C4	H22	1.095714
C4	H23	1.095129
C4	C5	1.526617
C5	H25	1.090120
C5	H24	1.094457
C5	C6	1.524644
C6	C7	1.530294
C6	H26	1.095742
C6	H27	1.096639
C7	C10	1.526264
C7	C11	1.525147
C7	H28	1.097044
C8	H29	1.093413
C8	H30	1.096529
C8	C12	1.491427
C9	H33	1.090712
C9	H32	1.091321
C9	H31	1.091112
C10	H34	1.090871
C10	H36	1.090274
C10	H35	1.092562
C11	H38	1.091012
C11	H39	1.092538
C11	H37	1.091269
C12	C13	1.335984
C12	H40	1.085671
C13	H41	1.086420
C13	C14	1.459938
C14	C15	1.496480
C14	C16	1.348126
C15	H43	1.092313
C15	H44	1.082581
C15	H42	1.091324
C16	C17	1.467440
C16	H45	1.083538
C18	H46	1.090494
C18	H47	1.092469
C18	C19	1.457227
C19	C20	1.198849
C20	H48	1.063139

Total SCF energy

	Value	Units
Total Energy	-853.22601832	Eh
Nuclear Repulsion	1528.33114706	Eh
Electronic Energy	-2381.55716538	Eh
One Electron Energy	-4190.87935518	Eh
Two Electron Energy	1809.32218980	Eh
Potential Energy	-1702.41285170	Eh
Kinetic Energy	849.18683338	Eh
Virial Ratio	2.00475653
Dispersion correction	-0.021651372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.79108	28.96071	-0.83037
y	18.63887	-18.66819	-0.02931
z	0.24315	-0.66945	-0.42631
μ [Debye]			2.37369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22601832	Eh
Final Single Point Energy	-853.24766969
Nuclear Repulsion	1528.33114706	Eh
Dispersion correction	-0.021651372	Eh

Report data

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