proquinazid_CONF17_gas

Title:	proquinazid_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397457
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_CONF17_gas
H	-1.535034	1.663517	0.093332
C	-1.269741	0.618504	0.009081
C	-0.521694	-2.059560	-0.202006
C	0.063375	0.241876	0.185581
C	-2.208076	-0.348520	-0.266553
C	-1.836192	-1.692385	-0.374879
C	0.453395	-1.096193	0.084878
H	-2.577959	-2.448173	-0.593965
H	-0.221840	-3.095448	-0.283918
I	-4.218838	0.192845	-0.528030
C	1.070403	1.259982	0.474547
O	0.845709	2.446048	0.553383
N	2.359188	0.755576	0.669890
C	3.430053	1.711898	0.953512
H	4.138207	1.252492	1.640282
H	2.974911	2.553163	1.471981
C	4.135204	2.198111	-0.304822
H	4.551626	1.346834	-0.848508
H	3.404693	2.669991	-0.964964
C	5.241828	3.186206	0.033717
H	5.997974	2.734922	0.678433
H	4.848258	4.062783	0.549958
H	5.745435	3.535594	-0.866743
N	1.753163	-1.487946	0.255653
C	2.615996	-0.582690	0.529203
O	3.889040	-0.881525	0.709937
C	4.282296	-2.251191	0.596589
H	4.021566	-2.625660	-0.396633
H	3.733899	-2.851085	1.326121
C	5.774363	-2.319835	0.836064
H	5.999216	-1.967673	1.845957
H	6.049522	-3.377441	0.816547
C	6.602449	-1.554828	-0.186913
H	7.667788	-1.693535	-0.006115
H	6.401926	-0.484370	-0.152104
H	6.394808	-1.899133	-1.201377

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	1.081448
C2	C4	1.396495
C2	C5	1.375348
C3	C7	1.400420
C3	C6	1.375721
C3	H9	1.081520
C4	C11	1.460872
C4	C7	1.397385
C5	C6	1.398573
C5	I10	2.098716
C6	H8	1.081403
C7	N24	1.368222
C11	O12	1.209733
C11	N13	1.397695
N13	C14	1.463470
N13	C25	1.369927
C14	H16	1.087976
C14	H15	1.088204
C14	C17	1.522184
C17	C20	1.521695
C17	H18	1.092554
C17	H19	1.091835
C20	H22	1.090775
C20	H21	1.091363
C20	H23	1.089275
N24	C25	1.280156
C25	O26	1.320079
O26	C27	1.429504
C27	H29	1.092167
C27	C30	1.512721
C27	H28	1.093022
C30	H31	1.092914
C30	H32	1.092988
C30	C33	1.522315
C33	H34	1.089438
C33	H36	1.091237
C33	H35	1.089634

Total SCF energy

	Value	Units
Total Energy	-1101.58172260	Eh
Nuclear Repulsion	1629.55820689	Eh
Electronic Energy	-2731.13992949	Eh
One Electron Energy	-4847.99248260	Eh
Two Electron Energy	2116.85255311	Eh
Potential Energy	-2015.43351229	Eh
Kinetic Energy	913.85178969	Eh
Virial Ratio	2.20542711
Dispersion correction	-0.016259126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	369.65115	-367.86875	1.78240
y	-13.59564	12.58286	-1.01277
z	40.90577	-40.79542	0.11035
μ [Debye]			5.21833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.5817226	Eh
Final Single Point Energy	-1101.59798173
Nuclear Repulsion	1629.55820689	Eh
Dispersion correction	-0.016259126	Eh

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