Kinoprene_CONF750_gas

Title:	Kinoprene_CONF750_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350311
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_CONF750_gas
O	4.478668	-2.482035	1.589645
O	3.819242	-3.669559	-0.184955
C	-2.418673	0.716510	-0.318532
C	-3.525293	1.612754	0.241181
C	-3.627289	2.986548	-0.412469
C	-4.684315	3.862295	0.253255
C	-4.887043	5.249387	-0.366131
C	-2.288376	-0.546679	0.551667
C	-2.649509	0.364829	-1.784219
C	-3.627792	6.107918	-0.292788
C	-5.411878	5.175701	-1.796994
C	-1.185975	-1.453711	0.114703
C	0.012410	-1.505707	0.701748
C	1.138393	-2.327228	0.265397
C	0.927078	-3.226298	-0.911991
C	2.291265	-2.196671	0.951156
C	3.563119	-2.877495	0.682850
C	5.791158	-2.995321	1.432716
C	6.518133	-2.336448	0.355299
C	7.135676	-1.783625	-0.510854
H	-1.468645	1.258851	-0.242648
H	-4.487520	1.094177	0.152988
H	-3.356966	1.748292	1.315368
H	-2.649313	3.475640	-0.363558
H	-3.859928	2.875537	-1.474517
H	-4.427309	3.985227	1.311050
H	-5.642627	3.331519	0.239704
H	-5.655806	5.745067	0.237271
H	-3.240554	-1.088275	0.529556
H	-2.125401	-0.243559	1.589488
H	-2.720809	1.255457	-2.407500
H	-1.835751	-0.237085	-2.189505
H	-3.576846	-0.200193	-1.909343
H	-3.238791	6.163413	0.725558
H	-3.829676	7.127939	-0.623045
H	-2.832739	5.715615	-0.929422
H	-6.309515	4.558420	-1.863385
H	-5.667323	6.168098	-2.171359
H	-4.670775	4.756682	-2.480047
H	-1.381724	-2.075331	-0.752706
H	0.189907	-0.877491	1.570464
H	1.800373	-3.820591	-1.148807
H	0.667349	-2.635119	-1.792370
H	0.089249	-3.899497	-0.722438
H	2.312147	-1.506970	1.786576
H	5.778271	-4.075057	1.265251
H	6.291385	-2.807163	2.383223
H	7.672744	-1.299531	-1.290223

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	1.347923
O1	C18	1.417998
O2	C17	1.202518
C3	C8	1.539438
C3	C4	1.530078
C3	C9	1.524862
C3	H21	1.096561
C4	H23	1.095711
C4	H22	1.096623
C4	C5	1.524786
C5	C6	1.525590
C5	H25	1.092882
C5	H24	1.094550
C6	H26	1.095488
C6	C7	1.532567
C6	H27	1.095568
C7	H28	1.095805
C7	C10	1.525833
C7	C11	1.525861
C8	C12	1.492961
C8	H30	1.093396
C8	H29	1.095654
C9	H31	1.089395
C9	H33	1.093096
C9	H32	1.090302
C10	H35	1.090995
C10	H34	1.091526
C10	H36	1.091473
C11	H39	1.091500
C11	H38	1.090987
C11	H37	1.091419
C12	C13	1.335459
C12	H40	1.084955
C13	C14	1.460526
C13	H41	1.086659
C14	C16	1.347748
C14	C15	1.496403
C15	H42	1.082548
C15	H43	1.091796
C15	H44	1.091368
C16	H45	1.083536
C16	C17	1.467352
C18	C19	1.457201
C18	H46	1.092722
C18	H47	1.090456
C19	C20	1.198830
C20	H48	1.063111

Total SCF energy

	Value	Units
Total Energy	-853.22847444	Eh
Nuclear Repulsion	1406.23417261	Eh
Electronic Energy	-2259.46264705	Eh
One Electron Energy	-3946.51807753	Eh
Two Electron Energy	1687.05543049	Eh
Potential Energy	-1702.41852085	Eh
Kinetic Energy	849.19004641	Eh
Virial Ratio	2.00475562
Dispersion correction	-0.018404516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.16800	44.39066	-0.77734
y	32.81048	-32.21891	0.59156
z	-8.94763	9.21714	0.26952
μ [Debye]			2.57569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22847444	Eh
Final Single Point Energy	-853.24687896
Nuclear Repulsion	1406.23417261	Eh
Dispersion correction	-0.018404516	Eh

Report data

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