proquinazid_CONF2_gas

Title:	proquinazid_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397455
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_CONF2_gas
H	-1.475079	1.622700	-0.558428
C	-1.129259	0.642366	-0.260410
C	-0.174488	-1.863960	0.503989
C	0.243644	0.416241	-0.141112
C	-2.002986	-0.386955	0.002790
C	-1.527581	-1.644796	0.387844
C	0.736724	-0.833675	0.239901
H	-2.219119	-2.449945	0.595102
H	0.205815	-2.832310	0.799682
I	-4.071214	-0.080193	-0.168234
C	1.181313	1.502462	-0.415185
O	0.852117	2.615361	-0.754690
N	2.528731	1.158730	-0.251870
C	3.541992	2.197049	-0.468838
H	3.070797	2.962245	-1.080870
H	4.357954	1.772318	-1.050621
C	4.071859	2.815548	0.819778
H	4.620893	2.068201	1.395881
H	4.809433	3.566586	0.524104
C	3.004927	3.466670	1.688412
H	2.444706	4.222818	1.139526
H	3.459562	3.947991	2.554246
H	2.287657	2.738020	2.067469
N	2.076720	-1.077340	0.354447
C	2.883617	-0.112447	0.114007
O	4.191993	-0.272432	0.206029
C	4.694051	-1.563864	0.563620
H	4.094355	-1.983309	1.373203
H	5.697140	-1.366568	0.943553
C	4.749834	-2.518243	-0.613500
H	3.744194	-2.674143	-1.006253
H	5.346411	-2.075637	-1.414932
C	5.350544	-3.853096	-0.193766
H	5.394158	-4.541958	-1.036141
H	4.755760	-4.329353	0.586907
H	6.366743	-3.738214	0.187115

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	1.081416
C2	C4	1.396505
C2	C5	1.375563
C3	H9	1.081557
C3	C6	1.375639
C3	C7	1.400549
C4	C11	1.460895
C4	C7	1.396635
C5	I10	2.097837
C5	C6	1.398728
C6	H8	1.081409
C7	N24	1.366778
C11	N13	1.400128
C11	O12	1.209205
N13	C25	1.369562
N13	C14	1.466929
C14	H15	1.087259
C14	C17	1.524412
C14	H16	1.088422
C17	H18	1.091724
C17	H19	1.093388
C17	C20	1.522113
C20	H21	1.089442
C20	H23	1.090455
C20	H22	1.089969
N24	C25	1.280591
C25	O26	1.321329
O26	C27	1.430989
C27	H29	1.090625
C27	H28	1.091327
C27	C30	1.516431
C30	C33	1.522781
C30	H32	1.092748
C30	H31	1.090812
C33	H35	1.090889
C33	H36	1.091297
C33	H34	1.089049

Total SCF energy

	Value	Units
Total Energy	-1101.57992473	Eh
Nuclear Repulsion	1646.22944775	Eh
Electronic Energy	-2747.80937248	Eh
One Electron Energy	-4881.42688841	Eh
Two Electron Energy	2133.61751593	Eh
Potential Energy	-2015.43036771	Eh
Kinetic Energy	913.85044298	Eh
Virial Ratio	2.20542692
Dispersion correction	-0.016650563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	347.95900	-346.23285	1.72616
y	3.63341	-4.51057	-0.87716
z	18.47321	-18.18147	0.29174
μ [Debye]			4.97709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.57992473	Eh
Final Single Point Energy	-1101.59657529
Nuclear Repulsion	1646.22944775	Eh
Dispersion correction	-0.016650563	Eh

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