proquinazid_CONF14_octanol

Title:	proquinazid_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397444
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_CONF14_octanol
H	-1.530806	1.598688	-0.220363
C	-1.197817	0.581707	-0.061717
C	-0.299264	-2.026944	0.352703
C	0.134813	0.340749	0.284043
C	-2.060131	-0.482253	-0.189757
C	-1.612691	-1.792595	0.015538
C	0.599937	-0.960891	0.496155
H	-2.292226	-2.628000	-0.088978
H	0.051184	-3.038673	0.510992
I	-4.069450	-0.143846	-0.696151
C	1.066424	1.452911	0.417396
O	0.770912	2.616785	0.215294
N	2.350317	1.096441	0.804852
C	3.348056	2.161823	0.957105
H	4.008482	1.907610	1.782908
H	2.814822	3.062382	1.252937
C	4.140530	2.413416	-0.317361
H	4.661815	1.501982	-0.618615
H	3.453755	2.666786	-1.128346
C	5.145258	3.536769	-0.119594
H	4.650054	4.476449	0.131893
H	5.726718	3.704498	-1.026460
H	5.847873	3.306358	0.683472
N	1.898164	-1.218209	0.829373
C	2.695349	-0.222281	0.962320
O	3.962881	-0.374830	1.279395
C	4.540634	-1.686274	1.389439
H	3.769951	-2.424130	1.606967
H	5.207856	-1.625503	2.248589
C	5.323123	-2.041638	0.142024
H	6.125842	-1.313416	-0.002117
H	5.813581	-2.996089	0.351970
C	4.492347	-2.161620	-1.126715
H	3.685740	-2.887052	-1.014390
H	5.117150	-2.490085	-1.958095
H	4.047586	-1.209795	-1.421332

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	1.397681
C2	C5	1.375496
C3	C7	1.402002
C3	H9	1.082342
C3	C6	1.376114
C4	C11	1.456910
C4	C7	1.398427
C5	C6	1.399766
C5	I10	2.099599
C6	H8	1.081939
C7	N24	1.364786
C11	N13	1.387651
C11	O12	1.217693
N13	C14	1.467550
N13	C25	1.372177
C14	H16	1.087594
C14	H15	1.087537
C14	C17	1.521702
C17	C20	1.520037
C17	H18	1.092339
C17	H19	1.092498
C20	H21	1.091545
C20	H22	1.090245
C20	H23	1.091637
N24	C25	1.282596
C25	O26	1.315464
O26	C27	1.437287
C27	H29	1.089503
C27	H28	1.088900
C27	C30	1.514799
C30	H32	1.093436
C30	H31	1.093363
C30	C33	1.521277
C33	H34	1.090634
C33	H36	1.091138
C33	H35	1.090624

Solvation input


CPCM Dielectric	-0.01972126Eh
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	-1101.59628149	Eh
Nuclear Repulsion	1650.02263711	Eh
Electronic Energy	-2751.61891860	Eh
One Electron Energy	-4889.22647602	Eh
Two Electron Energy	2137.60755742	Eh
Potential Energy	-2015.41481847	Eh
Kinetic Energy	913.81853698	Eh
Virial Ratio	2.20548691
Dispersion correction	-0.017110786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	352.18941	-349.98818	2.20123
y	13.02622	-14.37043	-1.34421
z	51.25916	-50.81498	0.44418
μ [Debye]			6.65234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59628149	Eh
Final Single Point Energy	-1101.61339228
CPCM Dielectric	-0.01972126	Eh
Nuclear Repulsion	1650.02263711	Eh
Dispersion correction	-0.017110786	Eh

Report data

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