proquinazid_CONF5_water

Title:	proquinazid_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397408
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_water
H	-1.388954	1.582289	-0.702829
C	-1.106156	0.618339	-0.302498
C	-0.338178	-1.855972	0.730714
C	0.245313	0.331021	-0.087724
C	-2.050818	-0.334367	-0.000652
C	-1.669009	-1.576118	0.520983
C	0.646174	-0.905874	0.424464
H	-2.413039	-2.323163	0.761767
H	-0.042061	-2.815650	1.133030
I	-4.084859	0.072671	-0.325030
C	1.257273	1.331909	-0.391361
O	0.996573	2.444643	-0.821016
N	2.565589	0.933239	-0.164035
C	3.647988	1.905381	-0.379743
H	3.271922	2.646164	-1.079796
H	4.473247	1.401721	-0.878047
C	4.120490	2.584548	0.898775
H	4.597642	1.857958	1.558584
H	4.904745	3.284663	0.601388
C	3.033119	3.330039	1.656393
H	2.248016	2.660209	2.011284
H	2.567628	4.101299	1.042027
H	3.453164	3.820268	2.534994
N	1.961836	-1.209525	0.628220
C	2.836989	-0.316679	0.336944
O	4.124372	-0.524898	0.503185
C	4.586223	-1.804918	0.967984
H	3.948916	-2.158970	1.777683
H	5.572299	-1.593043	1.380339
C	4.688107	-2.824381	-0.147146
H	5.064721	-3.741234	0.313556
H	3.695591	-3.063029	-0.533438
C	5.610884	-2.402130	-1.280079
H	5.678604	-3.187090	-2.033519
H	6.621240	-2.205417	-0.917154
H	5.255860	-1.501995	-1.783149

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	1.081406
C2	C4	1.398266
C2	C5	1.375189
C3	C6	1.376015
C3	H9	1.081908
C3	C7	1.401936
C4	C11	1.455347
C4	C7	1.397475
C5	C6	1.399938
C5	I10	2.099577
C6	H8	1.081496
C7	N24	1.365535
C11	N13	1.386472
C11	O12	1.220961
N13	C25	1.373657
N13	C14	1.470774
C14	H15	1.086397
C14	H16	1.087673
C14	C17	1.522870
C17	H19	1.092546
C17	H18	1.091309
C17	C20	1.520565
C20	H22	1.090399
C20	H21	1.091332
C20	H23	1.090276
N24	C25	1.283709
C25	O26	1.314666
O26	C27	1.437983
C27	H29	1.089621
C27	C30	1.514332
C27	H28	1.089553
C30	H31	1.093025
C30	C33	1.520970
C30	H32	1.091450
C33	H34	1.090147
C33	H35	1.091435
C33	H36	1.090580

Solvation input


CPCM Dielectric	-0.02409095Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
I	1.9800
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1101.58981921	Eh
Nuclear Repulsion	1655.79159071	Eh
Electronic Energy	-2757.38140992	Eh
One Electron Energy	-4900.87183956	Eh
Two Electron Energy	2143.49042964	Eh
Potential Energy	-2015.40570014	Eh
Kinetic Energy	913.81588094	Eh
Virial Ratio	2.20548334
Dispersion correction	-0.017185586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	349.09414	-346.95229	2.14185
y	-4.61558	3.12404	-1.49154
z	28.56583	-27.87574	0.69009
μ [Debye]			6.86211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.58981921	Eh
Final Single Point Energy	-1101.60700479
CPCM Dielectric	-0.02409095	Eh
Nuclear Repulsion	1655.79159071	Eh
Dispersion correction	-0.017185586	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License