proquinazid_CONF20_octanol

Title:	proquinazid_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397439
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_CONF20_octanol
H	-1.559941	1.499572	0.511116
C	-1.187822	0.554378	0.138821
C	-0.190836	-1.869267	-0.818840
C	0.191379	0.349804	0.034687
C	-2.045234	-0.455773	-0.231096
C	-1.548349	-1.671538	-0.715948
C	0.705963	-0.860855	-0.438331
H	-2.224267	-2.462826	-1.011535
H	0.197938	-2.807657	-1.192602
I	-4.119727	-0.176568	-0.068798
C	1.118877	1.405686	0.418415
O	0.773014	2.509363	0.798501
N	2.462580	1.067699	0.330331
C	3.453229	2.083485	0.706640
H	4.307400	1.587342	1.161579
H	3.002565	2.699511	1.481735
C	3.886893	2.947613	-0.468538
H	4.332265	2.322198	-1.245586
H	3.010409	3.425565	-0.912150
C	4.883326	4.008195	-0.028280
H	4.452165	4.676658	0.719172
H	5.199352	4.621215	-0.872604
H	5.779517	3.560759	0.405575
N	2.047860	-1.084332	-0.538049
C	2.847001	-0.153886	-0.162615
O	4.154061	-0.284661	-0.226675
C	4.747633	-1.521722	-0.661978
H	5.579152	-1.221508	-1.299310
H	4.039938	-2.088079	-1.265934
C	5.251608	-2.330720	0.514155
H	5.793350	-3.180108	0.088831
H	5.991994	-1.746408	1.067014
C	4.170887	-2.835150	1.458678
H	4.608235	-3.467423	2.232372
H	3.422103	-3.429349	0.933391
H	3.654530	-2.020402	1.968145

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	1.081882
C2	C4	1.398174
C2	C5	1.375645
C3	H9	1.082321
C3	C6	1.375691
C3	C7	1.402116
C4	C11	1.456841
C4	C7	1.397941
C5	I10	2.099480
C5	C6	1.400022
C6	H8	1.081838
C7	N24	1.364028
C11	O12	1.217452
C11	N13	1.388356
N13	C14	1.467929
N13	C25	1.372241
C14	H15	1.087536
C14	C17	1.521783
C14	H16	1.087823
C17	C20	1.520375
C17	H18	1.092384
C17	H19	1.092453
C20	H21	1.091525
C20	H23	1.091599
C20	H22	1.090206
N24	C25	1.282695
C25	O26	1.315147
O26	C27	1.439492
C27	H28	1.089837
C27	C30	1.513855
C27	H29	1.089199
C30	H32	1.093273
C30	H31	1.093547
C30	C33	1.521358
C33	H34	1.090708
C33	H36	1.090869
C33	H35	1.090723

Solvation input


CPCM Dielectric	-0.01967491Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
I	1.9800
O	1.6280
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1101.59651112	Eh
Nuclear Repulsion	1643.17049162	Eh
Electronic Energy	-2744.76700274	Eh
One Electron Energy	-4875.56342959	Eh
Two Electron Energy	2130.79642686	Eh
Potential Energy	-2015.41090453	Eh
Kinetic Energy	913.81439341	Eh
Virial Ratio	2.20549262
Dispersion correction	-0.016618156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	354.12455	-351.87353	2.25102
y	16.32189	-17.58911	-1.26723
z	7.17818	-7.56959	-0.39141
μ [Debye]			6.64093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59651112	Eh
Final Single Point Energy	-1101.61312928
CPCM Dielectric	-0.01967491	Eh
Nuclear Repulsion	1643.17049162	Eh
Dispersion correction	-0.016618156	Eh

Report data

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