proquinazid_CONF16_gas

Title:	proquinazid_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397458
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17IN2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
proquinazid_CONF16_gas
H	-1.529170	1.695191	0.370180
C	-1.227337	0.677811	0.162356
C	-0.386572	-1.929251	-0.358966
C	0.123930	0.339179	0.260157
C	-2.136901	-0.290844	-0.192557
C	-1.718518	-1.599099	-0.456409
C	0.559983	-0.962950	0.003339
H	-2.437443	-2.356200	-0.738188
H	-0.050484	-2.937489	-0.559459
I	-4.174704	0.188535	-0.339971
C	1.099311	1.362666	0.629339
O	0.819714	2.514952	0.868121
N	2.421068	0.906537	0.683507
C	3.477902	1.869871	1.006779
H	4.150164	1.420894	1.735995
H	2.986630	2.709864	1.491665
C	4.256845	2.355702	-0.210725
H	4.985378	3.084296	0.154532
H	4.839671	1.536122	-0.634862
C	3.393388	2.996082	-1.287344
H	4.014133	3.383375	-2.095136
H	2.803380	3.822063	-0.891394
H	2.699972	2.281103	-1.731382
N	1.877862	-1.316451	0.097087
C	2.716578	-0.405020	0.420391
O	4.004589	-0.671819	0.536985
C	4.435470	-2.013637	0.301695
H	4.160038	-2.317642	-0.711330
H	3.925758	-2.690750	0.991857
C	5.935185	-2.055351	0.499476
H	6.415189	-1.352394	-0.185675
H	6.180245	-1.725403	1.511839
C	6.478397	-3.458680	0.266503
H	6.274766	-3.804825	-0.747678
H	6.036832	-4.179754	0.955738
H	7.557268	-3.487723	0.411099

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.081368
C2	C4	1.396481
C2	C5	1.375341
C3	H9	1.081525
C3	C6	1.375709
C3	C7	1.400346
C4	C11	1.461229
C4	C7	1.397010
C5	I10	2.098613
C5	C6	1.398640
C6	H8	1.081413
C7	N24	1.367683
C11	N13	1.399296
C11	O12	1.209526
N13	C25	1.369941
N13	C14	1.466088
C14	H15	1.088702
C14	C17	1.524828
C14	H16	1.087222
C17	C20	1.521431
C17	H18	1.093171
C17	H19	1.091462
C20	H21	1.089884
C20	H23	1.090500
C20	H22	1.089555
N24	C25	1.280108
C25	O26	1.320511
O26	C27	1.428809
C27	H28	1.092933
C27	C30	1.513275
C27	H29	1.092983
C30	H32	1.092611
C30	C33	1.522724
C30	H31	1.092696
C33	H36	1.088905
C33	H34	1.090800
C33	H35	1.090858

Total SCF energy

	Value	Units
Total Energy	-1101.58056900	Eh
Nuclear Repulsion	1633.71951441	Eh
Electronic Energy	-2735.30008340	Eh
One Electron Energy	-4856.37774792	Eh
Two Electron Energy	2121.07766451	Eh
Potential Energy	-2015.43065238	Eh
Kinetic Energy	913.85008338	Eh
Virial Ratio	2.20542810
Dispersion correction	-0.016295842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	361.40855	-359.57918	1.82936
y	-17.46048	16.49104	-0.96944
z	24.38370	-24.45010	-0.06640
μ [Debye]			5.26515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.580569	Eh
Final Single Point Energy	-1101.59686484
Nuclear Repulsion	1633.71951441	Eh
Dispersion correction	-0.016295842	Eh

Report data

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