proquinazid_CONF23_gas

Title:	proquinazid_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397452
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_CONF23_gas
H	-1.610003	1.674700	0.137065
C	-1.296376	0.646175	0.022092
C	-0.424023	-1.986773	-0.266375
C	0.057437	0.332214	0.158272
C	-2.193154	-0.360121	-0.251581
C	-1.759101	-1.681623	-0.397703
C	0.509866	-0.982238	0.016399
H	-2.468304	-2.468660	-0.614653
H	-0.075733	-3.004519	-0.378790
I	-4.234827	0.081485	-0.450458
C	1.019742	1.392101	0.449654
O	0.738902	2.563380	0.561912
N	2.336263	0.948050	0.602620
C	3.363929	1.947509	0.897897
H	4.102154	1.504901	1.563900
H	2.875347	2.751510	1.444211
C	4.030655	2.500865	-0.353501
H	4.487721	1.686548	-0.919626
H	3.270482	2.948946	-0.996477
C	5.086490	3.537344	0.001690
H	5.567029	3.930786	-0.893214
H	5.868030	3.111596	0.633207
H	4.651240	4.381616	0.537974
N	1.831948	-1.311299	0.140729
C	2.655872	-0.370394	0.413771
O	3.948580	-0.607984	0.542463
C	4.403271	-1.951692	0.370090
H	4.125625	-2.310112	-0.624335
H	3.912299	-2.603601	1.097093
C	5.905112	-1.955378	0.555345
H	6.364938	-1.274984	-0.165381
H	6.152582	-1.575709	1.549508
C	6.473622	-3.357228	0.380008
H	7.553920	-3.359439	0.516399
H	6.268865	-3.751602	-0.616165
H	6.051608	-4.055542	1.104046

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	1.081409
C2	C4	1.396398
C2	C5	1.375405
C3	C7	1.400429
C3	C6	1.375790
C3	H9	1.081550
C4	C11	1.460923
C4	C7	1.397356
C5	C6	1.398614
C5	I10	2.098332
C6	H8	1.081417
C7	N24	1.368079
C11	O12	1.209697
C11	N13	1.397787
N13	C14	1.463627
N13	C25	1.369711
C14	H16	1.087929
C14	H15	1.088319
C14	C17	1.522079
C17	C20	1.521590
C17	H18	1.092025
C17	H19	1.091814
C20	H23	1.090797
C20	H21	1.089297
C20	H22	1.091274
N24	C25	1.280119
C25	O26	1.320646
O26	C27	1.428988
C27	H29	1.092965
C27	H28	1.092901
C27	C30	1.513228
C30	H31	1.092622
C30	H32	1.092589
C30	C33	1.522869
C33	H34	1.088876
C33	H35	1.090787
C33	H36	1.090857

Total SCF energy

	Value	Units
Total Energy	-1101.58173759	Eh
Nuclear Repulsion	1615.96191201	Eh
Electronic Energy	-2717.54364960	Eh
One Electron Energy	-4820.80932749	Eh
Two Electron Energy	2103.26567789	Eh
Potential Energy	-2015.43235662	Eh
Kinetic Energy	913.85061904	Eh
Virial Ratio	2.20542867
Dispersion correction	-0.015404813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	369.96323	-368.11132	1.85191
y	-7.14502	6.18922	-0.95580
z	35.60814	-35.56430	0.04384
μ [Debye]			5.29832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.58173759	Eh
Final Single Point Energy	-1101.5971424
Nuclear Repulsion	1615.96191201	Eh
Dispersion correction	-0.015404813	Eh

Report data

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