proquinazid_CONF1_gas

Title:	proquinazid_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397460
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_CONF1_gas
H	-1.518210	1.701172	-0.195560
C	-1.165545	0.678871	-0.191406
C	-0.191695	-1.934694	-0.185542
C	0.204751	0.435393	-0.307397
C	-2.027613	-0.386939	-0.075384
C	-1.542188	-1.698759	-0.071659
C	0.707479	-0.867746	-0.306434
H	-2.224289	-2.532972	0.020137
H	0.195102	-2.944612	-0.184292
I	-4.091335	-0.051787	0.097994
C	1.129753	1.559731	-0.427673
O	0.790955	2.720525	-0.440409
N	2.476313	1.191607	-0.535156
C	3.481502	2.254228	-0.645194
H	2.949056	3.144658	-0.969882
H	4.184461	1.990454	-1.433450
C	4.221468	2.538758	0.656962
H	4.849489	1.687135	0.924955
H	4.908033	3.364289	0.451253
C	3.315896	2.906958	1.822741
H	2.658482	2.082878	2.102146
H	2.685624	3.764098	1.588265
H	3.908414	3.156030	2.702988
N	2.044765	-1.126528	-0.420155
C	2.840041	-0.128755	-0.527858
O	4.143565	-0.299292	-0.659347
C	4.663724	-1.631407	-0.626918
H	5.638663	-1.551372	-1.109127
H	4.034781	-2.291454	-1.226657
C	4.811062	-2.163694	0.785475
H	5.423979	-1.474611	1.372012
H	3.830920	-2.210468	1.261735
C	5.446971	-3.547466	0.778141
H	6.439651	-3.534151	0.325061
H	4.839116	-4.262739	0.222464
H	5.556012	-3.930782	1.791613

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	1.081429
C2	C4	1.396584
C2	C5	1.375708
C3	H9	1.081456
C3	C7	1.400538
C3	C6	1.375669
C4	C11	1.460901
C4	C7	1.396749
C5	C6	1.398758
C5	I10	2.097936
C6	H8	1.081480
C7	N24	1.366834
C11	N13	1.400104
C11	O12	1.209293
N13	C25	1.369565
N13	C14	1.466859
C14	C17	1.524506
C14	H16	1.088612
C14	H15	1.087100
C17	C20	1.521405
C17	H18	1.091555
C17	H19	1.093247
C20	H23	1.089931
C20	H21	1.090582
C20	H22	1.089454
N24	C25	1.280474
C25	O26	1.321192
O26	C27	1.430436
C27	H28	1.090613
C27	H29	1.091292
C27	C30	1.516539
C30	C33	1.522911
C30	H32	1.090729
C30	H31	1.092945
C33	H36	1.089012
C33	H35	1.090816
C33	H34	1.091271

Total SCF energy

	Value	Units
Total Energy	-1101.57997121	Eh
Nuclear Repulsion	1650.01794103	Eh
Electronic Energy	-2751.59791224	Eh
One Electron Energy	-4888.98800785	Eh
Two Electron Energy	2137.39009561	Eh
Potential Energy	-2015.43160952	Eh
Kinetic Energy	913.85163831	Eh
Virial Ratio	2.20542539
Dispersion correction	-0.016873917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	350.60361	-348.85252	1.75110
y	1.00229	-1.91079	-0.90850
z	-0.36928	0.43193	0.06265
μ [Debye]			5.01684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.57997121	Eh
Final Single Point Energy	-1101.59684513
Nuclear Repulsion	1650.01794103	Eh
Dispersion correction	-0.016873917	Eh

Report data

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