CBN_16

Title:	CBN_16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280480
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_16
O	-0.384305	1.558328	0.994347
O	-0.320325	-1.830864	-2.351150
C	-1.794051	1.791574	0.813739
C	-2.482953	0.465867	0.554206
C	-1.805211	-0.504954	-0.194047
C	-0.426275	-0.199343	-0.624466
C	0.243760	0.832024	0.041522
C	-2.220151	2.453520	2.113790
C	-1.994216	2.742701	-0.366947
C	2.285443	0.440402	-1.160582
C	3.741941	0.725670	-1.418907
C	1.575388	1.140329	-0.201685
C	-3.769793	0.206979	1.000323
C	0.302116	-0.865487	-1.620333
C	-2.437673	-1.724431	-0.437527
C	4.671000	-0.377307	-0.891765
C	1.628209	-0.553464	-1.877097
C	-3.724334	-1.986634	0.012328
C	4.560306	-0.643952	0.607365
C	-4.390261	-0.999932	0.727429
C	4.989903	0.522686	1.490569
C	-4.367186	-3.322056	-0.246495
C	4.895060	0.196988	2.975270
H	-1.581758	3.317190	2.296786
H	-3.251232	2.799775	2.061890
H	-2.119605	1.762141	2.949429
H	-1.630897	2.298734	-1.293854
H	-3.055277	2.959682	-0.490844
H	-1.458655	3.676611	-0.191957
H	3.904371	0.835229	-2.494005
H	4.006249	1.684026	-0.968934
H	2.029379	1.943282	0.364015
H	-4.305823	0.955390	1.569225
H	-1.914639	-2.488737	-0.991171
H	5.702645	-0.110044	-1.140241
H	4.456113	-1.303585	-1.431755
H	2.155486	-1.096451	-2.655925
H	3.530005	-0.920765	0.852228
H	5.174458	-1.515782	0.852602
H	-5.399812	-1.176134	1.080605
H	4.370467	1.398014	1.278313
H	6.016488	0.807906	1.238332
H	-3.961669	-3.789076	-1.143564
H	-4.193560	-4.004816	0.588213
H	-5.445851	-3.225061	-0.371338
H	0.294392	-2.167756	-3.002931
H	5.212196	1.038693	3.592183
H	3.869026	-0.051557	3.253908
H	5.523081	-0.658965	3.231635

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	1.440280
O1	C7	1.352723
O2	C14	1.361425
O2	H46	0.957179
C3	C9	1.529290
C3	C8	1.519824
C3	C4	1.516391
C4	C5	1.400611
C4	C13	1.386362
C5	C6	1.476524
C5	C15	1.395140
C6	C14	1.402160
C6	C7	1.398644
C7	C12	1.388321
C8	H24	1.089476
C8	H26	1.089223
C8	H25	1.088905
C9	H29	1.090704
C9	H28	1.090083
C9	H27	1.090075
C10	C11	1.506485
C10	C17	1.390367
C10	C12	1.383315
C11	C16	1.535444
C11	H30	1.092805
C11	H31	1.091229
C12	H32	1.082062
C13	C20	1.384228
C13	H33	1.082172
C14	C17	1.386293
C15	C18	1.388026
C15	H34	1.079004
C16	C19	1.526677
C16	H35	1.094286
C16	H36	1.093507
C17	H37	1.086015
C18	C22	1.504526
C18	C20	1.388672
C19	C21	1.525007
C19	H38	1.094579
C19	H39	1.094263
C20	H40	1.083962
C21	C23	1.522961
C21	H42	1.094920
C21	H41	1.093139
C22	H44	1.092266
C22	H45	1.090189
C22	H43	1.089626
C23	H49	1.092149
C23	H48	1.091861
C23	H47	1.090699

Total SCF energy

	Value	Units
Total Energy	-966.45560891	Eh
Nuclear Repulsion	1941.46983555	Eh
Electronic Energy	-2907.92544446	Eh
One Electron Energy	-5168.32785896	Eh
Two Electron Energy	2260.40241450	Eh
Potential Energy	-1928.39315022	Eh
Kinetic Energy	961.93754131	Eh
Virial Ratio	2.00469684
Dispersion correction	-0.023505075	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.76271	-16.61227	0.15044
y	2.56571	-2.71557	-0.14986
z	8.22052	-8.73426	-0.51374
μ [Debye]			1.41297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-966.45560891	Eh
Final Single Point Energy	-966.4791138
Nuclear Repulsion	1941.46983555	Eh
Zero point vibrational energy	0.42589653	Eh
Dispersion correction	-0.023505075	Eh


Total enthalpy	-966.02974308	Eh
Final Gibbs free energy	-966.10218537	Eh

Report data

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