proquinazid_CONF4_gas

Title:	proquinazid_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397449
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_CONF4_gas
H	-1.458482	1.690182	-0.068098
C	-1.150807	0.656742	-0.149328
C	-0.294575	-1.987990	-0.366302
C	0.205906	0.364890	-0.305624
C	-2.058151	-0.376105	-0.106498
C	-1.631832	-1.703936	-0.213846
C	0.649644	-0.954809	-0.417052
H	-2.348977	-2.512632	-0.178565
H	0.047191	-3.010631	-0.451044
I	-4.103520	0.032829	0.121327
C	1.178581	1.453902	-0.357012
O	0.892725	2.625983	-0.270440
N	2.504843	1.037632	-0.526331
C	3.549419	2.064453	-0.606019
H	3.043952	2.992555	-0.860964
H	4.216307	1.820002	-1.431093
C	4.341075	2.244749	0.683837
H	4.950346	1.359672	0.876559
H	5.047228	3.059655	0.503928
C	3.488023	2.568114	1.901168
H	4.117577	2.749821	2.772035
H	2.817497	1.746812	2.156271
H	2.874228	3.453505	1.739588
N	1.972347	-1.261714	-0.573118
C	2.810381	-0.294634	-0.621855
O	4.102286	-0.511052	-0.791237
C	4.557643	-1.862767	-0.920843
H	5.533671	-1.766290	-1.397964
H	3.894916	-2.411886	-1.590881
C	4.686539	-2.576257	0.410713
H	3.697421	-2.713944	0.849285
H	5.062345	-3.579182	0.188276
C	5.621353	-1.888431	1.394932
H	5.253628	-0.904468	1.686078
H	6.620151	-1.757426	0.975195
H	5.723532	-2.476512	2.306416

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	1.081323
C2	C4	1.396523
C2	C5	1.375456
C3	C6	1.375567
C3	C7	1.400567
C3	H9	1.081564
C4	C11	1.461056
C4	C7	1.396755
C5	C6	1.398716
C5	I10	2.098253
C6	H8	1.081449
C7	N24	1.366781
C11	N13	1.400329
C11	O12	1.209538
N13	C25	1.370186
N13	C14	1.466919
C14	C17	1.524124
C14	H16	1.088689
C14	H15	1.087137
C17	C20	1.521235
C17	H18	1.091657
C17	H19	1.093202
C20	H21	1.089846
C20	H22	1.090513
C20	H23	1.089390
N24	C25	1.280594
C25	O26	1.320812
O26	C27	1.432229
C27	C30	1.516154
C27	H29	1.090729
C27	H28	1.090680
C30	C33	1.521732
C30	H31	1.090714
C30	H32	1.093877
C33	H35	1.091301
C33	H36	1.089533
C33	H34	1.090033

Total SCF energy

	Value	Units
Total Energy	-1101.57938372	Eh
Nuclear Repulsion	1662.01700054	Eh
Electronic Energy	-2763.59638425	Eh
One Electron Energy	-4912.99318195	Eh
Two Electron Energy	2149.39679770	Eh
Potential Energy	-2015.43135752	Eh
Kinetic Energy	913.85197381	Eh
Virial Ratio	2.20542431
Dispersion correction	-0.017630907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	352.21234	-350.51577	1.69656
y	-3.70451	2.73507	-0.96945
z	-1.99757	1.90337	-0.09420
μ [Debye]			4.97247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.57938372	Eh
Final Single Point Energy	-1101.59701462
Nuclear Repulsion	1662.01700054	Eh
Dispersion correction	-0.017630907	Eh

Report data

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