/BIH/0e- BIH

Title:	/BIH/0e- BIH
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/478827
Program:	Orca 6.0.1 - RELEASE
Author:	Bandeira, Nuno
Formula:	C15H16N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

33
/BIH/0e- BIH
C	1.357726	-3.086158	-1.417527
C	2.647735	-3.597125	-1.149034
C	1.053483	-1.809549	-0.972133
H	2.903235	-4.599789	-1.493055
C	3.580017	-2.846470	-0.443133
C	2.004668	-1.043359	-0.253655
H	4.566767	-3.260295	-0.233397
C	3.263423	-1.551067	0.025148
H	3.989963	-0.971781	0.594240
H	0.621842	-3.684815	-1.953568
N	-0.088696	-1.047073	-1.101051
N	1.429238	0.176421	0.037735
C	1.955335	1.095186	1.004692
H	1.833075	0.744646	2.045399
H	3.025123	1.257391	0.818842
H	1.446521	2.062643	0.905935
C	-1.358759	-1.565830	-1.516554
H	-2.033362	-0.734340	-1.758176
H	-1.233456	-2.171397	-2.423690
H	-1.844200	-2.191748	-0.746270
C	-0.002753	0.112180	-0.226284
H	-0.334760	1.022395	-0.758028
C	-0.839868	-0.016303	1.040795
C	-1.731506	0.994540	1.402353
C	-0.709285	-1.140912	1.866859
C	-2.485660	0.893068	2.574648
C	-1.459862	-1.246493	3.036371
C	-2.350078	-0.228125	3.393429
H	-1.836492	1.870364	0.758962
H	-0.018047	-1.938710	1.592000
H	-3.179142	1.689308	2.846665
H	-1.352463	-2.125542	3.672504
H	-2.936958	-0.311991	4.308522

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C3	1.385882
C1	C2	1.413258
C1	H10	1.089613
C2	H4	1.090397
C2	C5	1.389579
C3	C6	1.417043
C3	N11	1.379334
C5	H7	1.090374
C5	C8	1.413360
C6	N12	1.379816
C6	C8	1.385627
C8	H9	1.089632
N11	C17	1.433461
N11	C21	1.454810
N12	C21	1.457543
N12	C13	1.433846
C13	H15	1.097860
C13	H14	1.104942
C13	H16	1.097551
C17	H20	1.104882
C17	H19	1.097865
C17	H18	1.097655
C21	C23	1.524060
C21	H22	1.105202
C23	C24	1.395545
C23	C25	1.401492
C24	C26	1.397612
C24	H29	1.091807
C25	H30	1.090797
C25	C27	1.393654
C26	C28	1.394940
C26	H31	1.090371
C27	H32	1.090379
C27	C28	1.398945
C28	H33	1.090347

Solvation input


CPCM Dielectric	-0.01779433478600Eh
Parameters:
Epsilon	36.7630
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
C	2.0400
H	1.3200
N	1.8600

Total SCF energy

	Value	Units
Total Energy	-689.53956096799789	Eh
Nuclear Repulsion	1127.86252646792445	Eh
Electronic Energy	-1817.38429103376143	Eh
One Electron Energy	-3171.88386731013406	Eh
Two Electron Energy	1354.49957627637264	Eh
Potential Energy	-1380.34085937433997	Eh
Kinetic Energy	690.80129840634208	Eh
Virial Ratio	1.99817351611635

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.061577295	0.870131466	-1.191445828
y	1.288925542	-0.337698450	0.951227092
z	1.381567892	-0.820089848	0.561478044
μ [Debye]			4.129646418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-689.53956097	Eh
Dispersion correction	-0.03956953	Eh
Final Single Point Energy	-689.75142932	Eh
CPCM Dielectric	-0.01779433	Eh
Nuclear Repulsion	1127.86252647	Eh
Zero point vibrational energy	0.2801497	Eh


Total enthalpy	-689.45572516	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02066561	Eh
Rotational entropy	0.01542357	Eh
Translational entropy	0.02001537	Eh
Final entropy	0.05610455	Eh
Final Gibbs free energy	-689.51182971	Eh

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