proquinazid_CONF5_gas

Title:	proquinazid_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397448
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_CONF5_gas
H	-1.391881	1.584053	-0.665558
C	-1.110306	0.610605	-0.288028
C	-0.319485	-1.880445	0.684380
C	0.242845	0.326368	-0.092317
C	-2.046833	-0.352659	0.006964
C	-1.653451	-1.603198	0.494385
C	0.654381	-0.916654	0.394068
H	-2.393790	-2.356998	0.724853
H	-0.003118	-2.843647	1.061130
I	-4.086573	0.050412	-0.272933
C	1.245516	1.345173	-0.394362
O	0.988958	2.445905	-0.825085
N	2.564625	0.949789	-0.141789
C	3.638470	1.920335	-0.378759
H	3.233332	2.663749	-1.060939
H	4.456534	1.418710	-0.893125
C	4.141267	2.599892	0.889687
H	4.631683	1.870488	1.536914
H	4.922497	3.299470	0.580307
C	3.066323	3.348585	1.663916
H	2.302499	2.675519	2.054798
H	2.564266	4.088870	1.042040
H	3.502575	3.867320	2.517481
N	1.973795	-1.215531	0.590520
C	2.837927	-0.307396	0.329289
O	4.130297	-0.515335	0.506468
C	4.559743	-1.797688	0.976954
H	3.892080	-2.144554	1.766298
H	5.541812	-1.604675	1.410571
C	4.663133	-2.823249	-0.134943
H	5.022073	-3.747872	0.326171
H	3.667419	-3.044933	-0.522505
C	5.601754	-2.413766	-1.261010
H	5.676563	-3.203128	-2.008143
H	6.608923	-2.215803	-0.890366
H	5.255560	-1.515744	-1.772036

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	1.081395
C2	C4	1.396464
C2	C5	1.375493
C3	C6	1.375656
C3	H9	1.081567
C3	C7	1.400567
C4	C11	1.461008
C4	C7	1.396795
C5	C6	1.398634
C5	I10	2.097939
C6	H8	1.081403
C7	N24	1.367031
C11	N13	1.400061
C11	O12	1.209527
N13	C25	1.370081
N13	C14	1.466717
C14	H15	1.087277
C14	H16	1.088774
C14	C17	1.524322
C17	H19	1.093364
C17	H18	1.091531
C17	C20	1.521669
C20	H22	1.089409
C20	H21	1.090520
C20	H23	1.089943
N24	C25	1.280498
C25	O26	1.320928
O26	C27	1.431855
C27	H29	1.090751
C27	C30	1.516173
C27	H28	1.090483
C30	H31	1.093797
C30	C33	1.522075
C30	H32	1.091235
C33	H34	1.089448
C33	H35	1.091309
C33	H36	1.089698

Total SCF energy

	Value	Units
Total Energy	-1101.57965494	Eh
Nuclear Repulsion	1655.94547063	Eh
Electronic Energy	-2757.52512557	Eh
One Electron Energy	-4900.86534121	Eh
Two Electron Energy	2143.34021564	Eh
Potential Energy	-2015.43098995	Eh
Kinetic Energy	913.85133500	Eh
Virial Ratio	2.20542545
Dispersion correction	-0.017157701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	349.20589	-347.53444	1.67145
y	-3.39818	2.48065	-0.91754
z	25.67528	-25.23637	0.43891
μ [Debye]			4.97326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.57965494	Eh
Final Single Point Energy	-1101.59681265
Nuclear Repulsion	1655.94547063	Eh
Dispersion correction	-0.017157701	Eh

Report data

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