CBN_38

Title:	CBN_38
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280476
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

49
CBN_38
O	-0.412999	1.398439	1.360928
O	0.170962	-2.788469	-0.833597
C	-1.478802	1.779226	0.469769
C	-2.321916	0.556035	0.166310
C	-1.678948	-0.682437	0.039808
C	-0.222472	-0.724280	0.279711
C	0.344246	0.342483	0.985925
C	-2.224514	2.857800	1.237832
C	-0.874980	2.350920	-0.814086
C	2.524308	-0.660092	0.980317
C	4.001133	-0.592553	1.261746
C	1.680726	0.368909	1.358029
C	-3.692372	0.634895	-0.023980
C	0.655333	-1.750034	-0.099070
C	-2.448746	-1.810684	-0.242052
C	4.841762	-0.157447	0.050967
C	1.997474	-1.716871	0.247454
C	-3.822528	-1.733727	-0.428985
C	4.481106	1.218945	-0.520394
C	-4.436615	-0.492894	-0.326525
C	3.423609	1.199787	-1.623332
C	-4.625370	-2.975643	-0.706252
C	3.018313	2.598964	-2.065404
H	-1.517393	3.629825	1.539388
H	-2.991828	3.323673	0.621466
H	-2.689988	2.442918	2.130929
H	-1.670851	2.681677	-1.481414
H	-0.231351	3.200245	-0.581509
H	-0.285230	1.599949	-1.340166
H	4.176270	0.107145	2.082151
H	4.352363	-1.569877	1.602072
H	2.045645	1.225039	1.910003
H	-4.196722	1.588537	0.061363
H	-1.966600	-2.773156	-0.317609
H	4.758437	-0.911167	-0.738397
H	5.888680	-0.160863	0.363066
H	2.646187	-2.525115	-0.077047
H	4.142710	1.871401	0.292120
H	5.383629	1.689463	-0.921258
H	-5.506317	-0.405021	-0.477862
H	2.538948	0.657575	-1.284490
H	3.815759	0.639476	-2.477863
H	-4.947109	-3.445941	0.225604
H	-5.520459	-2.748025	-1.285173
H	-4.040222	-3.709971	-1.259455
H	0.892393	-3.383468	-1.037901
H	3.878827	3.169265	-2.422783
H	2.282146	2.567626	-2.869735
H	2.576905	3.153831	-1.234419

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	C3	1.440520
O1	C7	1.352439
O2	C14	1.361063
O2	H46	0.957197
C3	C9	1.529614
C3	C8	1.519648
C3	C4	1.516287
C4	C5	1.401151
C4	C13	1.385849
C5	C6	1.476694
C5	C15	1.394624
C6	C14	1.402208
C6	C7	1.399247
C7	C12	1.387566
C8	H24	1.089486
C8	H26	1.089227
C8	H25	1.088906
C9	H28	1.090735
C9	H29	1.090194
C9	H27	1.090017
C10	C11	1.504917
C10	C17	1.389757
C10	C12	1.383163
C11	C16	1.536867
C11	H31	1.092862
C11	H30	1.092389
C12	H32	1.082035
C13	C20	1.384680
C13	H33	1.082167
C14	C17	1.386550
C15	C18	1.388576
C15	H34	1.079132
C16	C19	1.533291
C16	H35	1.094592
C16	H36	1.092454
C17	H37	1.085996
C18	C22	1.504589
C18	C20	1.388261
C19	C21	1.528116
C19	H38	1.095623
C19	H39	1.093904
C20	H40	1.083922
C21	C23	1.522297
C21	H42	1.094511
C21	H41	1.091528
C22	H43	1.092269
C22	H44	1.090020
C22	H45	1.089802
C23	H47	1.092450
C23	H49	1.092362
C23	H48	1.090813

Total SCF energy

	Value	Units
Total Energy	-966.45303537	Eh
Nuclear Repulsion	1983.15834522	Eh
Electronic Energy	-2949.61138060	Eh
One Electron Energy	-5251.65861504	Eh
Two Electron Energy	2302.04723445	Eh
Potential Energy	-1928.38993597	Eh
Kinetic Energy	961.93690060	Eh
Virial Ratio	2.00469483
Dispersion correction	-0.025621410	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.97821	-12.65473	0.32348
y	11.38493	-11.68303	-0.29810
z	-8.58295	8.17150	-0.41145
μ [Debye]			1.53099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-966.45303537	Eh
Final Single Point Energy	-966.47865717
Nuclear Repulsion	1983.15834522	Eh
Zero point vibrational energy	0.42597859	Eh
Dispersion correction	-0.025621410	Eh


Total enthalpy	-966.02929127	Eh
Final Gibbs free energy	-966.10072062	Eh

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