proquinazid_CONF20_gas

Title:	proquinazid_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397454
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_CONF20_gas
H	-1.540141	1.509620	0.479558
C	-1.176502	0.555553	0.123146
C	-0.175248	-1.881447	-0.791015
C	0.201394	0.345769	0.037055
C	-2.032227	-0.456451	-0.244819
C	-1.533182	-1.679677	-0.704500
C	0.718551	-0.869081	-0.419263
H	-2.210470	-2.471480	-0.993916
H	0.222068	-2.822441	-1.146557
I	-4.106816	-0.173550	-0.120372
C	1.122508	1.409947	0.425402
O	0.782364	2.506897	0.804834
N	2.475569	1.066622	0.334447
C	3.457840	2.086050	0.709116
H	4.317953	1.596263	1.160969
H	2.994915	2.702696	1.476809
C	3.885691	2.954885	-0.465440
H	4.337710	2.332090	-1.240424
H	3.002342	3.421752	-0.905488
C	4.869971	4.028751	-0.025648
H	4.430985	4.686385	0.725828
H	5.173341	4.650543	-0.866964
H	5.774201	3.593434	0.402799
N	2.063043	-1.092887	-0.513931
C	2.856655	-0.156441	-0.150959
O	4.169952	-0.287143	-0.222068
C	4.736396	-1.525256	-0.668533
H	5.565835	-1.238958	-1.316042
H	4.006617	-2.077287	-1.259950
C	5.240308	-2.353827	0.496859
H	5.753863	-3.217209	0.064070
H	6.003878	-1.791893	1.040932
C	4.158138	-2.830889	1.455758
H	4.581929	-3.494220	2.209401
H	3.371305	-3.373872	0.933377
H	3.688369	-2.002495	1.985669

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	1.081437
C2	C4	1.396431
C2	C5	1.375433
C3	H9	1.081545
C3	C6	1.375566
C3	C7	1.400700
C4	C11	1.460048
C4	C7	1.396975
C5	I10	2.097484
C5	C6	1.398797
C6	H8	1.081403
C7	N24	1.366276
C11	O12	1.209531
C11	N13	1.398899
N13	C14	1.464400
N13	C25	1.369937
C14	H15	1.088052
C14	C17	1.522338
C14	H16	1.088074
C17	C20	1.521648
C17	H18	1.092152
C17	H19	1.091747
C20	H21	1.090829
C20	H23	1.091192
C20	H22	1.089253
N24	C25	1.280039
C25	O26	1.321699
O26	C27	1.432869
C27	H28	1.090506
C27	C30	1.516112
C27	H29	1.089536
C30	H32	1.093080
C30	H31	1.093834
C30	C33	1.522553
C33	H34	1.089764
C33	H36	1.089828
C33	H35	1.089412

Total SCF energy

	Value	Units
Total Energy	-1101.57956694	Eh
Nuclear Repulsion	1644.28893695	Eh
Electronic Energy	-2745.86850389	Eh
One Electron Energy	-4877.54202239	Eh
Two Electron Energy	2131.67351849	Eh
Potential Energy	-2015.43377334	Eh
Kinetic Energy	913.85420639	Eh
Virial Ratio	2.20542156
Dispersion correction	-0.016645862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	353.51991	-351.71983	1.80008
y	16.12462	-16.96265	-0.83803
z	10.04875	-10.31162	-0.26287
μ [Debye]			5.09101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.57956694	Eh
Final Single Point Energy	-1101.59621281
Nuclear Repulsion	1644.28893695	Eh
Dispersion correction	-0.016645862	Eh

Report data

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