Kinoprene_CONF534_gas

Title:	Kinoprene_CONF534_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350353
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_CONF534_gas
O	4.999947	-1.896323	1.058301
O	3.799185	-3.715404	0.558400
C	-2.274098	0.738203	-1.274949
C	-2.862845	2.143932	-1.433687
C	-3.984606	2.515545	-0.469514
C	-4.505522	3.927090	-0.718631
C	-5.712991	4.329281	0.129680
C	-1.608098	0.557318	0.100065
C	-3.307171	-0.350032	-1.553367
C	-5.394562	4.335605	1.621367
C	-6.237439	5.693158	-0.306932
C	-0.745424	-0.658093	0.176535
C	0.576218	-0.624229	0.365880
C	1.463688	-1.783547	0.414475
C	0.857958	-3.134297	0.195485
C	2.768268	-1.542047	0.652071
C	3.852969	-2.527053	0.734816
C	6.171516	-2.692272	1.124411
C	6.721892	-2.974846	-0.194780
C	7.202660	-3.194868	-1.270510
H	-1.483144	0.646584	-2.027598
H	-2.053333	2.875244	-1.333078
H	-3.229770	2.248143	-2.460507
H	-4.814717	1.808369	-0.567051
H	-3.629902	2.429281	0.561160
H	-4.775099	4.019059	-1.776600
H	-3.696274	4.648818	-0.553734
H	-6.505692	3.591645	-0.045920
H	-2.384973	0.496813	0.870536
H	-1.008675	1.442548	0.331794
H	-2.853689	-1.340803	-1.595389
H	-4.081923	-0.379081	-0.785108
H	-3.800933	-0.184678	-2.512210
H	-4.576117	5.025535	1.841210
H	-5.104554	3.350843	1.988165
H	-6.258132	4.655911	2.206200
H	-5.484993	6.469893	-0.151848
H	-6.503322	5.700119	-1.365257
H	-7.125590	5.979935	0.258122
H	-1.243371	-1.614956	0.055146
H	1.053166	0.343497	0.494358
H	0.097201	-3.330768	0.953402
H	1.588435	-3.932652	0.228667
H	0.357055	-3.166304	-0.773728
H	3.076879	-0.514023	0.800466
H	5.987433	-3.627581	1.658244
H	6.887609	-2.108039	1.703344
H	7.619835	-3.394133	-2.227872

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	1.348340
O1	C18	1.417914
O2	C17	1.202578
C3	C4	1.532284
C3	C9	1.526110
C3	H21	1.095665
C3	C8	1.538486
C4	H22	1.095559
C4	H23	1.095378
C4	C5	1.525147
C5	H25	1.093410
C5	H24	1.094850
C5	C6	1.525081
C6	H26	1.095641
C6	H27	1.096797
C6	C7	1.529500
C7	H28	1.096958
C7	C10	1.525309
C7	C11	1.525069
C8	H30	1.093910
C8	C12	1.492407
C8	H29	1.095820
C9	H32	1.091470
C9	H33	1.091111
C9	H31	1.090431
C10	H34	1.092788
C10	H36	1.091045
C10	H35	1.090138
C11	H37	1.092494
C11	H38	1.091235
C11	H39	1.091027
C12	C13	1.335566
C12	H40	1.085483
C13	H41	1.086499
C13	C14	1.460816
C14	C16	1.347851
C14	C15	1.496459
C15	H43	1.082621
C15	H44	1.091468
C15	H42	1.091691
C16	H45	1.083557
C16	C17	1.467535
C18	H47	1.090542
C18	H46	1.092551
C18	C19	1.457061
C19	C20	1.198642
C20	H48	1.063148

Total SCF energy

	Value	Units
Total Energy	-853.22908300	Eh
Nuclear Repulsion	1401.55238659	Eh
Electronic Energy	-2254.78146959	Eh
One Electron Energy	-3937.10130065	Eh
Two Electron Energy	1682.31983106	Eh
Potential Energy	-1702.41382936	Eh
Kinetic Energy	849.18474635	Eh
Virial Ratio	2.00476261
Dispersion correction	-0.018289859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.68212	50.00016	-0.68196
y	30.09088	-29.37609	0.71479
z	-4.04433	4.03686	-0.00746
μ [Debye]			2.51117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.229083	Eh
Final Single Point Energy	-853.24737286
Nuclear Repulsion	1401.55238659	Eh
Dispersion correction	-0.018289859	Eh

Report data

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