proquinazid_CONF21_gas

Title:	proquinazid_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397453
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_CONF21_gas
H	-1.388813	1.669157	-0.535936
C	-1.159537	0.639019	-0.300189
C	-0.503132	-2.002750	0.306256
C	0.177389	0.253164	-0.181704
C	-2.146731	-0.300352	-0.113129
C	-1.821100	-1.625995	0.191021
C	0.521676	-1.066011	0.122778
H	-2.601287	-2.360492	0.336908
H	-0.238355	-3.024728	0.540749
I	-4.164378	0.249178	-0.282995
C	1.234057	1.244462	-0.371816
O	1.036595	2.407345	-0.639904
N	2.531378	0.741539	-0.218662
C	3.657846	1.667352	-0.373224
H	3.276630	2.519384	-0.930886
H	4.420562	1.191407	-0.987851
C	4.252980	2.137684	0.949121
H	4.739049	1.303815	1.458776
H	5.049828	2.843138	0.698897
C	3.252131	2.807699	1.878838
H	3.752395	3.183663	2.771038
H	2.480603	2.113402	2.213041
H	2.751769	3.645805	1.395199
N	1.824097	-1.464349	0.245836
C	2.735220	-0.580309	0.079334
O	4.013814	-0.891347	0.185842
C	4.350120	-2.246273	0.495504
H	3.951988	-2.907842	-0.278028
H	3.882542	-2.530990	1.440322
C	5.857445	-2.341192	0.575628
H	6.224155	-1.686995	1.370750
H	6.092747	-3.360907	0.891074
C	6.568368	-2.032191	-0.734128
H	6.222892	-2.686287	-1.536108
H	7.643684	-2.175637	-0.634742
H	6.403764	-1.003238	-1.051548

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	1.081355
C2	C4	1.396529
C2	C5	1.375486
C3	C6	1.375596
C3	H9	1.081449
C3	C7	1.400491
C4	C11	1.461288
C4	C7	1.396949
C5	C6	1.398525
C5	I10	2.098032
C6	H8	1.081416
C7	N24	1.367522
C11	N13	1.399796
C11	O12	1.209611
N13	C25	1.370268
N13	C14	1.466271
C14	H15	1.087323
C14	H16	1.089048
C14	C17	1.524465
C17	H19	1.093272
C17	H18	1.091489
C17	C20	1.521510
C20	H23	1.089353
C20	H22	1.090411
C20	H21	1.089786
N24	C25	1.280389
C25	O26	1.320186
O26	C27	1.429971
C27	C30	1.512435
C27	H29	1.091959
C27	H28	1.092948
C30	H31	1.093009
C30	H32	1.093020
C30	C33	1.521957
C33	H35	1.089385
C33	H34	1.091039
C33	H36	1.089309

Total SCF energy

	Value	Units
Total Energy	-1101.58059501	Eh
Nuclear Repulsion	1644.02446157	Eh
Electronic Energy	-2745.60505658	Eh
One Electron Energy	-4876.98780400	Eh
Two Electron Energy	2131.38274742	Eh
Potential Energy	-2015.43269182	Eh
Kinetic Energy	913.85209682	Eh
Virial Ratio	2.20542547
Dispersion correction	-0.016822155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	361.09583	-359.35732	1.73850
y	-20.96206	19.95575	-1.00632
z	26.44468	-26.09720	0.34747
μ [Debye]			5.18166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.58059501	Eh
Final Single Point Energy	-1101.59741716
Nuclear Repulsion	1644.02446157	Eh
Dispersion correction	-0.016822155	Eh

Report data

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