proquinazid_CONF4_octanol

Title:	proquinazid_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397433
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_CONF4_octanol
H	-1.467218	1.696335	-0.060380
C	-1.156014	0.664003	-0.147412
C	-0.314467	-1.985912	-0.376408
C	0.200028	0.365679	-0.309994
C	-2.068389	-0.364424	-0.102605
C	-1.649796	-1.695252	-0.216193
C	0.636385	-0.957045	-0.426805
H	-2.369015	-2.502688	-0.179074
H	0.013643	-3.013540	-0.464450
I	-4.110323	0.058830	0.141373
C	1.181549	1.441928	-0.357063
O	0.893843	2.621349	-0.261030
N	2.496764	1.029565	-0.529776
C	3.551587	2.050794	-0.605809
H	3.065116	2.982026	-0.883288
H	4.223256	1.794369	-1.422668
C	4.329649	2.235819	0.690411
H	4.928143	1.347701	0.901873
H	5.043420	3.042776	0.506480
C	3.474345	2.578169	1.899730
H	4.102728	2.726641	2.778710
H	2.771421	1.779669	2.143680
H	2.902030	3.493858	1.746812
N	1.955957	-1.268586	-0.583235
C	2.801767	-0.304811	-0.626037
O	4.089234	-0.519853	-0.785175
C	4.571577	-1.867108	-0.918663
H	5.546375	-1.748407	-1.392123
H	3.928773	-2.424313	-1.601150
C	4.713466	-2.580601	0.409785
H	3.731634	-2.740708	0.858628
H	5.107982	-3.573838	0.178029
C	5.639771	-1.881181	1.392386
H	5.264857	-0.898923	1.683987
H	6.638472	-1.744231	0.972976
H	5.745822	-2.467147	2.306038

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	1.081726
C2	C4	1.397956
C2	C5	1.375535
C3	C6	1.375956
C3	C7	1.401865
C3	H9	1.082325
C4	C11	1.457364
C4	C7	1.397731
C5	C6	1.399723
C5	I10	2.099563
C6	H8	1.081946
C7	N24	1.364844
C11	N13	1.389123
C11	O12	1.217798
N13	C25	1.372171
N13	C14	1.470150
C14	C17	1.523089
C14	H16	1.088187
C14	H15	1.086665
C17	C20	1.520263
C17	H18	1.091634
C17	H19	1.092922
C20	H21	1.090649
C20	H22	1.091428
C20	H23	1.090603
N24	C25	1.283000
C25	O26	1.314967
O26	C27	1.437209
C27	C30	1.514589
C27	H29	1.090625
C27	H28	1.090177
C30	C33	1.520768
C30	H31	1.091370
C30	H32	1.093560
C33	H35	1.091817
C33	H36	1.090579
C33	H34	1.091065

Solvation input


CPCM Dielectric	-0.01979030Eh
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	-1101.59632760	Eh
Nuclear Repulsion	1660.80271333	Eh
Electronic Energy	-2762.39904093	Eh
One Electron Energy	-4910.81376367	Eh
Two Electron Energy	2148.41472274	Eh
Potential Energy	-2015.41101752	Eh
Kinetic Energy	913.81468992	Eh
Virial Ratio	2.20549203
Dispersion correction	-0.017598474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	352.50979	-350.38577	2.12401
y	-5.15733	3.71194	-1.44539
z	-3.09569	2.90834	-0.18735
μ [Debye]			6.54763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.5963276	Eh
Final Single Point Energy	-1101.61392607
CPCM Dielectric	-0.0197903	Eh
Nuclear Repulsion	1660.80271333	Eh
Dispersion correction	-0.017598474	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License