CBG_672

Title:	CBG_672
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280496
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

55
CBG_672
O	0.550863	2.434470	-0.504410
O	-0.205085	-1.832742	1.458461
C	4.920646	-1.080165	-0.373416
C	3.723694	-1.223430	-1.315769
C	6.214861	-1.622713	-0.964810
C	2.452266	-0.687366	-0.713152
C	7.408338	-1.491326	-0.026042
C	0.127029	0.352184	0.512262
C	-1.081072	0.940491	1.207042
C	2.076951	0.635058	-0.914427
C	1.657828	-1.491753	0.086556
C	0.933705	1.137510	-0.309490
C	0.513748	-0.978976	0.685921
C	-2.921529	-0.387048	0.049016
C	-4.235084	-1.118182	0.134396
C	-2.363488	0.140771	1.138939
C	-5.428201	-0.250868	-0.318945
C	8.698689	-2.037354	-0.623002
C	-2.326148	-0.264778	-1.326982
C	-5.738521	0.849355	0.651807
C	-5.341240	2.118492	0.596286
C	-5.698558	3.090815	1.684524
C	-4.502841	2.698417	-0.505904
H	5.046803	-0.024311	-0.113726
H	4.697836	-1.597398	0.564812
H	3.936444	-0.701012	-2.252476
H	3.590481	-2.278360	-1.569255
H	6.433653	-1.101099	-1.903369
H	6.078727	-2.676962	-1.230459
H	7.187365	-2.012623	0.910309
H	7.542992	-0.438238	0.239375
H	-1.257098	1.937770	0.800855
H	-0.831910	1.093071	2.260609
H	2.678738	1.280892	-1.546476
H	1.904732	-2.532324	0.255540
H	-4.410329	-1.453031	1.159024
H	-4.191094	-2.013777	-0.492289
H	-2.897213	0.024711	2.078464
H	-6.303107	-0.897697	-0.416179
H	-5.233836	0.145859	-1.316849
H	8.600850	-3.097272	-0.867166
H	8.959644	-1.511099	-1.543702
H	9.536283	-1.932364	0.067651
H	-1.680430	-1.119595	-1.544568
H	-1.726058	0.636022	-1.443053
H	-3.109894	-0.253466	-2.086258
H	-6.320601	0.547095	1.519454
H	1.177708	2.859327	-1.089124
H	-1.106301	-1.500436	1.539475
H	-6.296396	2.622373	2.465417
H	-6.261677	3.937231	1.282384
H	-4.796356	3.503305	2.144466
H	-3.537697	3.026821	-0.110826
H	-4.986270	3.580438	-0.933523
H	-4.305173	1.995085	-1.311196

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	C12	1.366260
O1	H48	0.956728
O2	C13	1.357371
O2	H49	0.963940
C3	C4	1.530114
C3	C5	1.522858
C3	H24	1.094615
C3	H25	1.094279
C4	C6	1.505670
C4	H26	1.093436
C4	H27	1.093105
C5	C7	1.524118
C5	H28	1.095830
C5	H29	1.095693
C6	C10	1.389309
C6	C11	1.384812
C7	C18	1.522995
C7	H31	1.094336
C7	H30	1.094227
C8	C9	1.512724
C8	C13	1.397031
C8	C12	1.393822
C9	C16	1.512872
C9	H33	1.093328
C9	H32	1.091118
C10	C12	1.387594
C10	H34	1.085696
C11	C13	1.389639
C11	H35	1.082730
C14	C15	1.505747
C14	C19	1.504260
C14	C16	1.333392
C15	C17	1.543140
C15	H37	1.093965
C15	H36	1.092107
C16	H38	1.086756
C17	C20	1.499716
C17	H39	1.092384
C17	H40	1.091321
C18	H42	1.092122
C18	H41	1.092069
C18	H43	1.090682
C19	H44	1.093164
C19	H46	1.091277
C19	H45	1.088587
C20	C21	1.331023
C20	H47	1.087653
C21	C22	1.502448
C21	C23	1.501349
C22	H52	1.093464
C22	H51	1.093270
C22	H50	1.089331
C23	H53	1.093361
C23	H54	1.092942
C23	H55	1.087310

Total SCF energy

	Value	Units
Total Energy	-970.03704670	Eh
Nuclear Repulsion	1896.51512961	Eh
Electronic Energy	-2866.55217631	Eh
One Electron Energy	-5082.26592554	Eh
Two Electron Energy	2215.71374922	Eh
Potential Energy	-1935.42741513	Eh
Kinetic Energy	965.39036843	Eh
Virial Ratio	2.00481326
Dispersion correction	-0.026498939	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.35793	-7.42619	-0.06826
y	-0.09888	0.64278	0.54390
z	-4.47589	3.94032	-0.53557
μ [Debye]			1.94794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-970.0370467	Eh
Final Single Point Energy	-970.06354446
Nuclear Repulsion	1896.51512961	Eh
Zero point vibrational energy	0.49046419	Eh
Dispersion correction	-0.026498939	Eh


Total enthalpy	-969.54555254	Eh
Final Gibbs free energy	-969.62664772	Eh

Report data

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