proquinazid_CONF23_water

Title:	proquinazid_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397419
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_CONF23_water
H	-1.621320	1.685946	0.147480
C	-1.302719	0.659488	0.027425
C	-0.446340	-1.977501	-0.278255
C	0.051268	0.336276	0.162180
C	-2.205950	-0.339304	-0.251844
C	-1.779492	-1.663421	-0.407878
C	0.495091	-0.981000	0.013278
H	-2.490536	-2.446926	-0.631799
H	-0.114636	-3.000038	-0.400503
I	-4.246050	0.113001	-0.450748
C	1.023822	1.378672	0.455248
O	0.742414	2.562236	0.561106
N	2.325388	0.935936	0.621000
C	3.367713	1.930798	0.903291
H	4.105297	1.482889	1.564665
H	2.901098	2.736030	1.465435
C	4.023947	2.475241	-0.355814
H	4.474630	1.658150	-0.922843
H	3.263752	2.923027	-0.999583
C	5.083812	3.507750	-0.007701
H	5.571451	3.885151	-0.906244
H	5.857990	3.082605	0.633314
H	4.651800	4.361236	0.517228
N	1.813519	-1.318808	0.137267
C	2.646321	-0.383836	0.420227
O	3.932494	-0.619773	0.551351
C	4.416939	-1.960008	0.372993
H	4.155729	-2.312623	-0.626679
H	3.942602	-2.619330	1.102809
C	5.916499	-1.932741	0.561297
H	6.365797	-1.246787	-0.160619
H	6.155753	-1.555221	1.558139
C	6.502016	-3.325695	0.382675
H	7.582792	-3.312014	0.517884
H	6.300145	-3.719237	-0.614614
H	6.088896	-4.029285	1.106914

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	1.081451
C2	C4	1.398537
C2	C5	1.375283
C3	C7	1.401534
C3	C6	1.375770
C3	H9	1.081921
C4	C11	1.455452
C4	C7	1.397987
C5	C6	1.399821
C5	I10	2.099083
C6	H8	1.081482
C7	N24	1.366653
C11	O12	1.221155
C11	N13	1.384761
N13	C14	1.468292
N13	C25	1.372992
C14	H16	1.087260
C14	H15	1.087230
C14	C17	1.520660
C17	C20	1.520056
C17	H18	1.091913
C17	H19	1.092175
C20	H23	1.091157
C20	H22	1.091329
C20	H21	1.089772
N24	C25	1.283666
C25	O26	1.314192
O26	C27	1.436220
C27	H28	1.091747
C27	C30	1.511583
C27	H29	1.091940
C30	H32	1.092455
C30	C33	1.521531
C30	H31	1.092504
C33	H34	1.089287
C33	H35	1.090969
C33	H36	1.090976

Solvation input


CPCM Dielectric	-0.02453095Eh
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	-1101.59300933	Eh
Nuclear Repulsion	1615.80352869	Eh
Electronic Energy	-2717.39653802	Eh
One Electron Energy	-4820.70616459	Eh
Two Electron Energy	2103.30962656	Eh
Potential Energy	-2015.40729694	Eh
Kinetic Energy	913.81428761	Eh
Virial Ratio	2.20548893
Dispersion correction	-0.015432792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	370.49593	-368.26666	2.22926
y	-8.88583	7.34779	-1.53804
z	35.65118	-35.62376	0.02742
μ [Debye]			6.88444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59300933	Eh
Final Single Point Energy	-1101.60844212
CPCM Dielectric	-0.02453095	Eh
Nuclear Repulsion	1615.80352869	Eh
Dispersion correction	-0.015432792	Eh

Report data

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