proquinazid_CONF25_octanol

Title:	proquinazid_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397436
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_CONF25_octanol
H	-1.501900	1.658066	-0.412638
C	-1.248120	0.623241	-0.225318
C	-0.553932	-2.034923	0.262881
C	0.092123	0.261364	-0.064147
C	-2.218369	-0.348439	-0.145060
C	-1.874549	-1.681974	0.103531
C	0.456197	-1.066920	0.177523
H	-2.640645	-2.442935	0.170627
H	-0.283874	-3.065281	0.454324
I	-4.238553	0.167445	-0.397009
C	1.133609	1.277821	-0.135030
O	0.915715	2.465217	-0.293824
N	2.428475	0.796406	-0.011569
C	3.531859	1.761478	-0.069573
H	3.201358	2.587766	-0.695031
H	4.374914	1.302001	-0.580975
C	3.938443	2.273558	1.304372
H	3.069426	2.712471	1.800157
H	4.272533	1.442445	1.929497
C	5.045153	3.309993	1.190344
H	5.350479	3.665085	2.174836
H	4.720386	4.177833	0.613644
H	5.929506	2.898039	0.700676
N	1.761033	-1.441547	0.333322
C	2.661454	-0.532933	0.233771
O	3.938896	-0.810407	0.367233
C	4.331974	-2.158300	0.666784
H	3.913564	-2.839470	-0.076871
H	3.934793	-2.437545	1.644779
C	5.842742	-2.207405	0.657384
H	6.238635	-1.512691	1.403416
H	6.121846	-3.208437	0.995008
C	6.463022	-1.935358	-0.705683
H	6.254123	-0.925224	-1.060332
H	6.090907	-2.635107	-1.456847
H	7.547090	-2.045046	-0.664759

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	1.081830
C2	C4	1.397563
C2	C5	1.375495
C3	C7	1.401669
C3	H9	1.082229
C3	C6	1.376225
C4	C11	1.457018
C4	C7	1.398318
C5	C6	1.399402
C5	I10	2.100180
C6	H8	1.081881
C7	N24	1.366461
C11	N13	1.386968
C11	O12	1.217622
N13	C14	1.467033
N13	C25	1.371719
C14	H15	1.087741
C14	H16	1.087839
C14	C17	1.521598
C17	C20	1.520528
C17	H19	1.092312
C17	H18	1.092537
C20	H21	1.090201
C20	H22	1.091422
C20	H23	1.091586
N24	C25	1.283062
C25	O26	1.314025
O26	C27	1.435638
C27	H28	1.091825
C27	H29	1.091881
C27	C30	1.511595
C30	C33	1.522074
C30	H32	1.092682
C30	H31	1.093582
C33	H34	1.090773
C33	H36	1.090371
C33	H35	1.091955

Solvation input


CPCM Dielectric	-0.02016772Eh
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	-1101.59939880	Eh
Nuclear Repulsion	1626.65065128	Eh
Electronic Energy	-2728.25005008	Eh
One Electron Energy	-4842.38505099	Eh
Two Electron Energy	2114.13500092	Eh
Potential Energy	-2015.41387176	Eh
Kinetic Energy	913.81447296	Eh
Virial Ratio	2.20549568
Dispersion correction	-0.015951480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	369.64223	-367.53939	2.10285
y	-11.46510	10.00251	-1.46259
z	35.52200	-35.09034	0.43165
μ [Debye]			6.60254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.5993988	Eh
Final Single Point Energy	-1101.61535028
CPCM Dielectric	-0.02016772	Eh
Nuclear Repulsion	1626.65065128	Eh
Dispersion correction	-0.015951480	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License