proquinazid_CONF17_octanol

Title:	proquinazid_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397442
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_CONF17_octanol
H	-1.546742	1.667197	0.103169
C	-1.274702	0.623990	0.013650
C	-0.534608	-2.056900	-0.208465
C	0.059326	0.243239	0.185597
C	-2.216355	-0.339850	-0.262910
C	-1.848828	-1.685504	-0.377048
C	0.444795	-1.096694	0.079694
H	-2.591315	-2.440531	-0.598547
H	-0.244912	-3.096016	-0.296951
I	-4.228117	0.200380	-0.523462
C	1.073094	1.249567	0.473169
O	0.845980	2.443518	0.549946
N	2.353072	0.750486	0.665484
C	3.431923	1.702267	0.951201
H	4.141770	1.232329	1.627900
H	2.992019	2.536028	1.493816
C	4.126527	2.198715	-0.308034
H	4.531978	1.352399	-0.867562
H	3.396553	2.684493	-0.959698
C	5.242948	3.171765	0.035203
H	5.996055	2.706481	0.674400
H	4.861655	4.049943	0.559675
H	5.748226	3.521006	-0.865559
N	1.742343	-1.491032	0.244767
C	2.612000	-0.588365	0.519057
O	3.880356	-0.884268	0.692603
C	4.295051	-2.254850	0.598158
H	4.049179	-2.643451	-0.392716
H	3.757069	-2.849780	1.338795
C	5.784790	-2.299617	0.846433
H	6.000548	-1.928438	1.852061
H	6.065841	-3.355567	0.845153
C	6.610910	-1.547089	-0.186097
H	7.676839	-1.687673	-0.004590
H	6.419964	-0.473188	-0.163857
H	6.401674	-1.901822	-1.197370

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	1.081804
C2	C4	1.397916
C2	C5	1.375567
C3	C7	1.401521
C3	C6	1.376056
C3	H9	1.082366
C4	C11	1.457093
C4	C7	1.398293
C5	C6	1.399603
C5	I10	2.099267
C6	H8	1.081857
C7	N24	1.366156
C11	O12	1.217783
C11	N13	1.387231
N13	C14	1.466779
N13	C25	1.371498
C14	H16	1.087706
C14	H15	1.087495
C14	C17	1.521384
C17	C20	1.520208
C17	H18	1.092572
C17	H19	1.092478
C20	H22	1.091628
C20	H21	1.091894
C20	H23	1.090251
N24	C25	1.283100
C25	O26	1.313927
O26	C27	1.435056
C27	H29	1.091746
C27	C30	1.510949
C27	H28	1.092380
C30	H31	1.093441
C30	H32	1.092713
C30	C33	1.521477
C33	H34	1.090373
C33	H36	1.091920
C33	H35	1.090971

Solvation input


CPCM Dielectric	-0.02016104Eh
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	-1101.59928842	Eh
Nuclear Repulsion	1629.10431860	Eh
Electronic Energy	-2730.70360702	Eh
One Electron Energy	-4847.28667503	Eh
Two Electron Energy	2116.58306802	Eh
Potential Energy	-2015.41648443	Eh
Kinetic Energy	913.81719602	Eh
Virial Ratio	2.20549197
Dispersion correction	-0.016272513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	370.10681	-367.99950	2.10730
y	-14.01406	12.50466	-1.50939
z	40.60717	-40.45887	0.14829
μ [Debye]			6.59937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59928842	Eh
Final Single Point Energy	-1101.61556093
CPCM Dielectric	-0.02016104	Eh
Nuclear Repulsion	1629.1043186	Eh
Dispersion correction	-0.016272513	Eh

Report data

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