B19

Title:	B19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484537
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H10N3O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

31
B19
C	0.067297	-2.209260	0.063078
C	0.311875	-1.428694	1.189470
C	0.763643	-0.124750	1.019871
C	0.978574	0.389778	-0.255392
C	0.756159	-0.410655	-1.367580
C	0.285588	-1.715076	-1.215850
H	0.939202	0.484033	1.899586
H	0.957563	-0.053368	-2.369802
C	1.480001	1.782956	-0.392544
H	2.252142	2.064432	0.313999
H	2.087182	3.348759	-1.782172
H	0.833357	2.189465	-2.438302
C	0.347565	2.999956	-0.415376
C	-1.012668	2.611912	-0.545347
C	0.679792	4.134756	0.372143
C	-1.995085	3.338736	0.077276
H	-1.264142	1.735540	-1.132095
C	-0.308565	4.850818	1.000398
H	1.720370	4.428485	0.467628
C	-1.639908	4.450891	0.849418
H	-3.035292	3.054477	-0.020662
H	-0.063822	5.715814	1.603863
H	-2.420131	5.016676	1.348195
C	1.351771	2.583011	-1.573690
N	-0.433621	-3.589116	0.232918
O	0.227017	-4.310398	0.941474
O	-1.457022	-3.854878	-0.353546
C	0.073345	-1.910936	2.525203
N	-0.124874	-2.217831	3.613461
C	0.069278	-2.510808	-2.396180
N	-0.067574	-3.089075	-3.378399

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	N25	1.477757
C1	C2	1.392071
C1	C6	1.388354
C2	C3	1.390370
C2	C28	1.440013
C3	C4	1.391844
C3	H7	1.084129
C4	C9	1.487005
C4	C5	1.388209
C5	H8	1.082897
C5	C6	1.394981
C6	C30	1.439847
C9	C13	1.662535
C9	H10	1.083805
C9	C24	1.432354
H11	C24	1.081972
H12	C24	1.082213
C13	C15	1.420680
C13	C24	1.588699
C13	C14	1.420459
C14	H17	1.084223
C14	C16	1.371523
C15	H19	1.085448
C15	C18	1.372698
C16	C20	1.399730
C16	H21	1.082786
C18	C20	1.398289
C18	H22	1.082722
C20	H23	1.085191
N25	O26	1.207784
N25	O27	1.209098
C28	N29	1.147946
C30	N31	1.147988

Total SCF energy

	Value	Units
Total Energy	-930.54849238751342	Eh
Nuclear Repulsion	1480.40275287012923	Eh
Electronic Energy	-2410.95124591639615	Eh
One Electron Energy	-4178.72407968459720	Eh
Two Electron Energy	1767.77283376820105	Eh
Potential Energy	-1857.30074069557077	Eh
Kinetic Energy	926.75224830805723	Eh
Virial Ratio	2.00409628796303

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.857247953	-1.029685798	0.827562155
y	26.932748341	-19.241225170	7.691523171
z	-2.003603248	1.526911468	-0.476691780
μ [Debye]			19.700430474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-930.54849239	Eh
Dispersion correction	-0.08114109	Eh
Final Single Point Energy	-930.63021791	Eh
Nuclear Repulsion	1480.40275287	Eh
Zero point vibrational energy	0.22838462	Eh


Total enthalpy	-930.38331551	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02633424	Eh
Rotational entropy	0.01624589	Eh
Translational entropy	0.02031049	Eh
Final entropy	0.06289063	Eh
Final Gibbs free energy	-930.44620614	Eh

Report data

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