Benalaxyl_0b

Title:	Benalaxyl_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285441
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C20H24NO3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

48
Benalaxyl_0b
C	-5.280294	-0.556158	0.439296
O	-3.938645	-0.311795	0.920417
C	-2.969269	-0.932354	0.313630
O	-3.116429	-1.680023	-0.636787
C	-1.607543	-0.686550	0.947278
C	-1.166751	-1.952821	1.681604
N	-0.612788	-0.203231	-0.047394
C	-0.157385	-0.938681	-1.041782
O	-0.724276	-2.038691	-1.392924
C	1.073399	-0.574691	-1.813266
C	2.321242	-0.809260	-0.985123
C	2.578461	-2.066953	-0.447941
C	3.707471	-2.276177	0.328071
C	4.590679	-1.232431	0.564889
C	4.344581	0.017966	0.018915
C	3.211136	0.230224	-0.751173
C	-0.174723	1.176211	0.096999
C	-0.725428	2.113063	-0.783248
C	-1.732524	1.727814	-1.833352
C	-0.317799	3.433441	-0.655224
C	0.590929	3.802426	0.322669
C	1.099448	2.857007	1.193502
C	0.725544	1.519840	1.104998
C	1.280377	0.525532	2.084821
H	-5.923654	0.040800	1.075027
H	-5.513945	-1.614253	0.528854
H	-5.358680	-0.244448	-0.599525
H	-1.709495	0.130798	1.655641
H	-1.116521	-2.818663	1.024805
H	-1.886379	-2.169809	2.470324
H	-0.192609	-1.803671	2.138957
H	1.019978	0.470681	-2.111790
H	1.073523	-1.189219	-2.711973
H	1.902810	-2.892255	-0.644727
H	3.903257	-3.257599	0.739697
H	5.474777	-1.397154	1.166562
H	5.036517	0.831983	0.191296
H	3.016267	1.211564	-1.167259
H	-1.328616	1.028064	-2.568279
H	-2.064540	2.607867	-2.378620
H	-2.617978	1.263913	-1.395205
H	-0.724073	4.179505	-1.325967
H	0.898767	4.836161	0.409378
H	1.805130	3.152475	1.959334
H	2.179312	0.920899	2.551883
H	1.546976	-0.417845	1.609767
H	0.564984	0.321428	2.884976
H	-1.685174	-2.092022	-1.085427

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	O2	1.446103
C1	H27	1.087408
C1	H26	1.087280
C1	H25	1.083709
O2	C3	1.301143
C3	C5	1.521916
C3	O4	1.218178
C5	C6	1.528717
C5	N7	1.487450
C5	H28	1.086384
C6	H30	1.089508
C6	H29	1.087929
C6	H31	1.086448
N7	C17	1.454514
N7	C8	1.317986
C8	C10	1.497500
C8	O9	1.286347
O9	H48	1.010309
C10	C11	1.515901
C10	H33	1.088724
C10	H32	1.088473
C11	C12	1.391588
C11	C16	1.388226
C12	C13	1.385869
C12	H34	1.084598
C13	C14	1.387640
C13	H35	1.082108
C14	C15	1.386414
C14	H36	1.082023
C15	C16	1.386646
C15	H37	1.082180
C16	H38	1.083573
C17	C18	1.398500
C17	C23	1.394498
C18	C19	1.505117
C18	C20	1.387786
C19	H39	1.092204
C19	H41	1.091424
C19	H40	1.087219
C20	C21	1.384995
C20	H42	1.082389
C21	C22	1.382302
C21	H43	1.082077
C22	C23	1.391277
C22	H44	1.082491
C23	C24	1.502179
C24	H47	1.092563
C24	H46	1.089363
C24	H45	1.087449

Total SCF energy

	Value	Units
Total Energy	-1056.90538830	Eh
Nuclear Repulsion	2189.51492469	Eh
Electronic Energy	-3246.42031299	Eh
One Electron Energy	-5764.74236856	Eh
Two Electron Energy	2518.32205557	Eh
Potential Energy	-2108.35046645	Eh
Kinetic Energy	1051.44507815	Eh
Virial Ratio	2.00519315
Dispersion correction	-0.030577965	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.85555	0.46547	-1.39008
y	1.08350	-0.93913	0.14437
z	4.44063	-3.89529	0.54533
μ [Debye]			3.81316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.9053883	Eh
Final Single Point Energy	-1056.93873625
Nuclear Repulsion	2189.51492469	Eh
Zero point vibrational energy	0.4088668	Eh
Dispersion correction	-0.030577965	Eh


Total enthalpy	-1056.50586941	Eh
Final Gibbs free energy	-1056.57873546	Eh

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