proquinazid_CONF3_gas

Title:	proquinazid_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397450
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_CONF3_gas
H	-1.600377	1.653498	-0.026622
C	-1.232167	0.640252	-0.111046
C	-0.218987	-1.948782	-0.327642
C	0.144083	0.427022	-0.212320
C	-2.080773	-0.442348	-0.123207
C	-1.575595	-1.742076	-0.231616
C	0.667250	-0.864285	-0.320061
H	-2.246769	-2.589966	-0.239848
H	0.183057	-2.949427	-0.409747
I	-4.153350	-0.152516	0.022351
C	1.056482	1.567617	-0.196282
O	0.711520	2.721072	-0.079619
N	2.406367	1.228330	-0.333302
C	3.388564	2.313701	-0.310649
H	2.890902	3.198593	-0.701518
H	4.199274	2.069372	-0.994328
C	3.924025	2.593951	1.086473
H	3.090517	2.844523	1.745774
H	4.391834	1.693991	1.491423
C	4.930827	3.734431	1.070093
H	5.784829	3.505550	0.430492
H	5.314946	3.933114	2.069907
H	4.479729	4.657483	0.703287
N	2.011823	-1.095981	-0.408760
C	2.794679	-0.082672	-0.407316
O	4.106217	-0.222500	-0.487463
C	4.651724	-1.544026	-0.521781
H	5.642797	-1.415059	-0.958444
H	4.060463	-2.175085	-1.187387
C	4.755219	-2.162203	0.859226
H	5.320671	-1.494805	1.514454
H	3.757379	-2.266953	1.287446
C	5.434563	-3.523470	0.794118
H	5.507803	-3.969322	1.784936
H	6.446630	-3.451223	0.392452
H	4.877336	-4.218095	0.164157

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	1.081376
C2	C4	1.396348
C2	C5	1.375610
C3	C7	1.400574
C3	H9	1.081513
C3	C6	1.375621
C4	C11	1.460714
C4	C7	1.397421
C5	C6	1.398660
C5	I10	2.097800
C6	H8	1.081416
C7	N24	1.367270
C11	N13	1.398599
C11	O12	1.209573
N13	C14	1.463986
N13	C25	1.369303
C14	H15	1.087879
C14	H16	1.088285
C14	C17	1.522238
C17	C20	1.521385
C17	H19	1.092134
C17	H18	1.091879
C20	H22	1.089335
C20	H23	1.090899
C20	H21	1.091236
N24	C25	1.280492
C25	O26	1.321404
O26	C27	1.430100
C27	H28	1.090657
C27	H29	1.091264
C27	C30	1.516586
C30	H32	1.090885
C30	C33	1.522759
C30	H31	1.092923
C33	H34	1.088976
C33	H36	1.090806
C33	H35	1.091254

Total SCF energy

	Value	Units
Total Energy	-1101.58120211	Eh
Nuclear Repulsion	1631.39229598	Eh
Electronic Energy	-2732.97349809	Eh
One Electron Energy	-4851.68389027	Eh
Two Electron Energy	2118.71039218	Eh
Potential Energy	-2015.43382983	Eh
Kinetic Energy	913.85262772	Eh
Virial Ratio	2.20542544
Dispersion correction	-0.015958524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	358.84375	-357.06508	1.77867
y	11.56995	-12.45835	-0.88840
z	5.46356	-5.42613	0.03743
μ [Debye]			5.05448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.58120211	Eh
Final Single Point Energy	-1101.59716063
Nuclear Repulsion	1631.39229598	Eh
Dispersion correction	-0.015958524	Eh

Report data

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