proquinazid_CONF8_water

Title:	proquinazid_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397406
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_CONF8_water
H	-1.550229	1.524325	0.542585
C	-1.207608	0.575636	0.152487
C	-0.291272	-1.862087	-0.846557
C	0.164664	0.324720	0.051942
C	-2.098040	-0.396206	-0.240208
C	-1.641481	-1.619658	-0.744749
C	0.639043	-0.893385	-0.443635
H	-2.342435	-2.381904	-1.056659
H	0.063012	-2.806846	-1.236677
I	-4.161449	-0.048491	-0.072739
C	1.124704	1.339805	0.459179
O	0.811989	2.453718	0.849343
N	2.454096	0.957982	0.376819
C	3.480230	1.941276	0.747472
H	4.322637	1.415121	1.190610
H	3.059009	2.564509	1.532957
C	3.926426	2.799011	-0.426725
H	4.349220	2.166072	-1.209754
H	3.059470	3.301860	-0.861224
C	4.952634	3.830308	0.012907
H	4.541107	4.507347	0.763001
H	5.282824	4.435492	-0.831010
H	5.835740	3.355703	0.443467
N	1.974317	-1.160052	-0.548054
C	2.801037	-0.261496	-0.151366
O	4.102718	-0.427935	-0.231639
C	4.631014	-1.684889	-0.691121
H	5.646025	-1.441366	-1.003148
H	4.076457	-2.022565	-1.566129
C	4.649892	-2.736477	0.397068
H	3.631272	-3.014500	0.672573
H	5.098827	-3.627333	-0.050218
C	5.438607	-2.326632	1.630915
H	4.998861	-1.461811	2.128912
H	6.470654	-2.077374	1.378767
H	5.464073	-3.138381	2.357764

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	1.081470
C2	C4	1.398642
C2	C5	1.375338
C3	H9	1.081795
C3	C6	1.375573
C3	C7	1.402218
C4	C11	1.455306
C4	C7	1.398003
C5	I10	2.099192
C5	C6	1.399944
C6	H8	1.081500
C7	N24	1.365640
C11	N13	1.385588
C11	O12	1.220992
N13	C14	1.468742
N13	C25	1.373490
C14	H16	1.087581
C14	H15	1.087594
C14	C17	1.521032
C17	C20	1.519853
C17	H18	1.092017
C17	H19	1.092364
C20	H21	1.091044
C20	H23	1.091104
C20	H22	1.089711
N24	C25	1.283834
C25	O26	1.314732
O26	C27	1.438803
C27	H28	1.089455
C27	C30	1.513390
C27	H29	1.089586
C30	H31	1.091232
C30	H32	1.093267
C30	C33	1.520665
C33	H35	1.091251
C33	H36	1.089906
C33	H34	1.090547

Solvation input


CPCM Dielectric	-0.02394382Eh
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	-1101.59112321	Eh
Nuclear Repulsion	1638.70195156	Eh
Electronic Energy	-2740.29307477	Eh
One Electron Energy	-4866.59707435	Eh
Two Electron Energy	2126.30399958	Eh
Potential Energy	-2015.40731436	Eh
Kinetic Energy	913.81619115	Eh
Virial Ratio	2.20548436
Dispersion correction	-0.016344822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	359.30317	-357.11046	2.19271
y	6.75318	-8.22169	-1.46852
z	8.33915	-8.79981	-0.46066
μ [Debye]			6.80932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59112321	Eh
Final Single Point Energy	-1101.60746803
CPCM Dielectric	-0.02394382	Eh
Nuclear Repulsion	1638.70195156	Eh
Dispersion correction	-0.016344822	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License