proquinazid_CONF43_water

Title:	proquinazid_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397410
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_CONF43_water
H	-1.541133	1.622849	0.371644
C	-1.266035	0.619625	0.075961
C	-0.515754	-1.958848	-0.679109
C	0.081285	0.246556	0.075811
C	-2.216978	-0.303356	-0.291754
C	-1.843060	-1.595943	-0.676630
C	0.473578	-1.043468	-0.293754
H	-2.591732	-2.319163	-0.970025
H	-0.227662	-2.959214	-0.973491
I	-4.248978	0.220977	-0.264785
C	1.102737	1.208761	0.459690
O	0.871021	2.375876	0.733787
N	2.392288	0.706131	0.507792
C	3.475883	1.624519	0.878038
H	4.239853	1.066564	1.413572
H	3.065106	2.339653	1.586877
C	4.068857	2.347047	-0.321627
H	4.470538	1.619991	-1.030592
H	3.281058	2.894434	-0.843632
C	5.164003	3.307053	0.112101
H	5.601968	3.813948	-0.747363
H	5.968256	2.783728	0.631914
H	4.777228	4.073494	0.785545
N	1.783600	-1.430812	-0.289337
C	2.660013	-0.580226	0.105893
O	3.939712	-0.866770	0.168474
C	4.421830	-2.188563	-0.131469
H	4.803074	-2.173173	-1.154944
H	3.607925	-2.908775	-0.080181
C	5.511692	-2.536112	0.857403
H	5.082843	-2.591112	1.861123
H	5.841163	-3.547982	0.609909
C	6.703515	-1.590926	0.841675
H	7.471548	-1.933031	1.535679
H	6.429579	-0.578088	1.139002
H	7.155539	-1.537274	-0.149994

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	1.081465
C2	C4	1.398017
C2	C5	1.375282
C3	C7	1.401855
C3	H9	1.081846
C3	C6	1.376026
C4	C11	1.454842
C4	C7	1.398082
C5	I10	2.098732
C5	C6	1.399545
C6	H8	1.081498
C7	N24	1.366094
C11	N13	1.384880
C11	O12	1.221056
N13	C14	1.467889
N13	C25	1.374014
C14	H16	1.087477
C14	H15	1.087088
C14	C17	1.520809
C17	C20	1.519564
C17	H18	1.092057
C17	H19	1.092130
C20	H22	1.091283
C20	H21	1.089695
C20	H23	1.091125
N24	C25	1.283668
C25	O26	1.312880
O26	C27	1.438590
C27	H29	1.088015
C27	H28	1.092284
C27	C30	1.512104
C30	C33	1.521205
C30	H31	1.092882
C30	H32	1.092559
C33	H34	1.090207
C33	H36	1.091152
C33	H35	1.090543

Solvation input


CPCM Dielectric	-0.02422930Eh
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	-1101.59045710	Eh
Nuclear Repulsion	1627.50259809	Eh
Electronic Energy	-2729.09305519	Eh
One Electron Energy	-4844.15682995	Eh
Two Electron Energy	2115.06377476	Eh
Potential Energy	-2015.41162654	Eh
Kinetic Energy	913.82116944	Eh
Virial Ratio	2.20547706
Dispersion correction	-0.016148634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	371.38151	-369.19965	2.18186
y	-14.44995	12.78875	-1.66121
z	22.97388	-23.11470	-0.14081
μ [Debye]			6.97951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.5904571	Eh
Final Single Point Energy	-1101.60660574
CPCM Dielectric	-0.0242293	Eh
Nuclear Repulsion	1627.50259809	Eh
Dispersion correction	-0.016148634	Eh

Report data

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