proquinazid_CONF28_water

Title:	proquinazid_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397417
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_CONF28_water
H	-1.548278	1.727301	-0.493509
C	-1.251565	0.705866	-0.297976
C	-0.451047	-1.918696	0.204943
C	0.106884	0.379796	-0.242334
C	-2.186804	-0.283271	-0.101633
C	-1.788728	-1.600965	0.151654
C	0.523626	-0.930366	0.010000
H	-2.525672	-2.377005	0.307570
H	-0.142720	-2.936881	0.401122
I	-4.233194	0.181657	-0.182198
C	1.113273	1.414086	-0.432968
O	0.849411	2.586601	-0.649350
N	2.426328	0.982017	-0.354759
C	3.483510	1.996967	-0.490420
H	3.182273	2.670419	-1.289855
H	4.392723	1.508803	-0.826433
C	3.734405	2.783416	0.788690
H	4.475054	3.546336	0.538429
H	2.828990	3.321955	1.073932
C	4.234954	1.957970	1.963595
H	4.411941	2.602033	2.825006
H	5.174982	1.455297	1.733167
H	3.513912	1.201640	2.277053
N	1.846225	-1.268032	0.072612
C	2.713800	-0.337181	-0.099646
O	4.003521	-0.584292	-0.054345
C	4.447056	-1.924835	0.205255
H	4.063690	-2.592598	-0.569016
H	4.055385	-2.258502	1.168295
C	5.959143	-1.913141	0.209599
H	6.327486	-1.555879	-0.754976
H	6.320134	-1.217466	0.971142
C	6.501402	-3.308260	0.484779
H	7.591024	-3.307006	0.491130
H	6.176818	-4.019467	-0.276463
H	6.166577	-3.683162	1.453160

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	1.081481
C2	C4	1.398142
C2	C5	1.375360
C3	H9	1.081782
C3	C6	1.375930
C3	C7	1.401708
C4	C11	1.455650
C4	C7	1.397809
C5	I10	2.100086
C5	C6	1.399620
C6	H8	1.081496
C7	N24	1.366458
C11	N13	1.384527
C11	O12	1.221162
N13	C14	1.471788
N13	C25	1.374047
C14	H15	1.087832
C14	H16	1.085300
C14	C17	1.522358
C17	H18	1.092355
C17	C20	1.520629
C17	H19	1.091404
C20	H23	1.090959
C20	H21	1.090032
C20	H22	1.090610
N24	C25	1.284073
C25	O26	1.313962
O26	C27	1.435678
C27	C30	1.512138
C27	H28	1.091958
C27	H29	1.091873
C30	H31	1.092574
C30	C33	1.521882
C30	H32	1.092806
C33	H36	1.091064
C33	H34	1.089641
C33	H35	1.091173

Solvation input


CPCM Dielectric	-0.02444299Eh
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	-1101.59194710	Eh
Nuclear Repulsion	1633.67980351	Eh
Electronic Energy	-2735.27175060	Eh
One Electron Energy	-4856.51039108	Eh
Two Electron Energy	2121.23864048	Eh
Potential Energy	-2015.39984704	Eh
Kinetic Energy	913.80789994	Eh
Virial Ratio	2.20549620
Dispersion correction	-0.016496085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	366.36386	-364.15908	2.20478
y	-17.27990	15.80014	-1.47976
z	21.53202	-21.15122	0.38080
μ [Debye]			6.81835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.5919471	Eh
Final Single Point Energy	-1101.60844318
CPCM Dielectric	-0.02444299	Eh
Nuclear Repulsion	1633.67980351	Eh
Dispersion correction	-0.016496085	Eh

Report data

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