Kinoprene_CONF134_gas

Title:	Kinoprene_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350470
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_CONF134_gas
O	3.315617	-1.330981	1.405080
O	3.037746	-1.651107	-0.790493
C	-4.329188	-0.044292	0.106966
C	-3.447707	1.125898	0.568479
C	-2.383143	1.581771	-0.425481
C	-1.518784	2.705118	0.141009
C	-0.278539	3.072380	-0.682077
C	-3.714734	-1.414977	0.452619
C	-5.721117	0.046593	0.725495
C	0.768534	1.962379	-0.677662
C	-0.630032	3.486513	-2.107369
C	-2.385468	-1.653625	-0.174565
C	-1.232320	-1.721419	0.495727
C	0.091334	-1.803316	-0.113763
C	0.162980	-2.002543	-1.595471
C	1.150868	-1.636795	0.702434
C	2.561769	-1.555337	0.309901
C	4.703347	-1.132742	1.192650
C	4.998751	0.206408	0.699671
C	5.262324	1.313229	0.322331
H	-4.440893	0.013691	-0.982917
H	-4.088246	1.984696	0.796048
H	-2.968861	0.860575	1.518613
H	-1.752307	0.737716	-0.707422
H	-2.876336	1.914135	-1.344293
H	-1.190489	2.424756	1.147905
H	-2.138736	3.599311	0.269306
H	0.170115	3.942524	-0.189427
H	-4.410522	-2.195597	0.126188
H	-3.636346	-1.502060	1.540880
H	-6.356898	-0.784116	0.414996
H	-5.666384	0.029941	1.816310
H	-6.220945	0.971741	0.436500
H	1.683146	2.279676	-1.180519
H	0.417716	1.066813	-1.193052
H	1.038761	1.666979	0.337361
H	-1.384766	4.275214	-2.122137
H	0.248428	3.861178	-2.634758
H	-1.018456	2.646606	-2.686633
H	-2.381060	-1.720588	-1.258880
H	-1.257536	-1.634740	1.578353
H	1.175585	-2.141852	-1.952014
H	-0.258516	-1.136699	-2.112029
H	-0.434617	-2.867424	-1.887129
H	0.962935	-1.498955	1.760623
H	5.111767	-1.879238	0.507417
H	5.170272	-1.277278	2.167452
H	5.483563	2.292630	-0.027295

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	1.348347
O1	C18	1.417822
O2	C17	1.202744
C3	C8	1.541365
C3	H21	1.097126
C3	C9	1.525878
C3	C4	1.536017
C4	H23	1.096560
C4	H22	1.095268
C4	C5	1.526130
C5	H24	1.090813
C5	C6	1.526413
C5	H25	1.094496
C6	H27	1.095619
C6	H26	1.095546
C6	C7	1.533153
C7	C11	1.525290
C7	H28	1.095968
C7	C10	1.525937
C8	H30	1.094550
C8	C12	1.489047
C8	H29	1.095466
C9	H32	1.092314
C9	H31	1.091194
C9	H33	1.090525
C10	H35	1.091210
C10	H34	1.090898
C10	H36	1.091126
C11	H38	1.090965
C11	H37	1.091738
C11	H39	1.091725
C12	H40	1.086390
C12	C13	1.335529
C13	H41	1.086383
C13	C14	1.459536
C14	C15	1.496758
C14	C16	1.347783
C15	H43	1.092784
C15	H42	1.082543
C15	H44	1.090965
C16	C17	1.466751
C16	H45	1.083551
C18	C19	1.457263
C18	H47	1.090481
C18	H46	1.092523
C19	C20	1.198711
C20	H48	1.063208

Total SCF energy

	Value	Units
Total Energy	-853.22551770	Eh
Nuclear Repulsion	1555.77890778	Eh
Electronic Energy	-2409.00442548	Eh
One Electron Energy	-4245.81869948	Eh
Two Electron Energy	1836.81427400	Eh
Potential Energy	-1702.41688387	Eh
Kinetic Energy	849.19136617	Eh
Virial Ratio	2.00475058
Dispersion correction	-0.023110082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.91476	28.14611	-0.76865
y	15.01512	-14.90699	0.10812
z	-5.79506	6.13888	0.34382
μ [Debye]			2.15788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2255177	Eh
Final Single Point Energy	-853.24862778
Nuclear Repulsion	1555.77890778	Eh
Dispersion correction	-0.023110082	Eh

Report data

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