proquinazid_CONF18_gas

Title:	proquinazid_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397456
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_CONF18_gas
H	-1.409065	1.721554	-0.344541
C	-1.176118	0.671987	-0.228213
C	-0.510436	-2.019894	0.067553
C	0.162010	0.272195	-0.221353
C	-2.160289	-0.278849	-0.088334
C	-1.829439	-1.629565	0.062270
C	0.511208	-1.072730	-0.076151
H	-2.606965	-2.372701	0.174800
H	-0.242408	-3.061411	0.181914
I	-4.177514	0.296163	-0.100645
C	1.215832	1.275086	-0.358751
O	1.014899	2.460447	-0.490907
N	2.514921	0.756071	-0.321902
C	3.639478	1.693425	-0.399097
H	3.247668	2.606442	-0.840396
H	4.383682	1.294244	-1.085837
C	4.270399	1.998732	0.954874
H	4.753657	1.104269	1.353801
H	5.073345	2.717629	0.771320
C	3.300315	2.566821	1.980628
H	2.526785	1.846870	2.249775
H	2.801675	3.461699	1.609885
H	3.825909	2.830286	2.898285
N	1.814685	-1.486619	-0.077340
C	2.723228	-0.592713	-0.199715
O	4.002345	-0.918133	-0.229235
C	4.344524	-2.303880	-0.140769
H	3.820403	-2.860877	-0.919912
H	4.013242	-2.700353	0.822720
C	5.844384	-2.421862	-0.298588
H	6.076795	-3.489925	-0.306558
H	6.138613	-2.041909	-1.280202
C	6.644973	-1.732216	0.796952
H	6.374081	-2.110590	1.783947
H	6.485635	-0.654462	0.798677
H	7.712519	-1.903572	0.662611

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	1.081382
C2	C4	1.396591
C2	C5	1.375590
C3	C7	1.400545
C3	H9	1.081515
C3	C6	1.375556
C4	C7	1.397085
C4	C11	1.461236
C5	I10	2.097615
C5	C6	1.398777
C6	H8	1.081416
C7	N24	1.367610
C11	N13	1.399417
C11	O12	1.209512
N13	C25	1.370233
N13	C14	1.466022
C14	H16	1.088484
C14	C17	1.524635
C14	H15	1.087134
C17	C20	1.521828
C17	H18	1.092129
C17	H19	1.093264
C20	H23	1.089843
C20	H21	1.090467
C20	H22	1.089449
N24	C25	1.280427
C25	O26	1.320193
O26	C27	1.430107
C27	H29	1.093275
C27	C30	1.512748
C27	H28	1.091793
C30	C33	1.522091
C30	H31	1.093086
C30	H32	1.092932
C33	H35	1.089470
C33	H34	1.091196
C33	H36	1.089525

Total SCF energy

	Value	Units
Total Energy	-1101.58062304	Eh
Nuclear Repulsion	1645.70118160	Eh
Electronic Energy	-2747.28180464	Eh
One Electron Energy	-4880.33883921	Eh
Two Electron Energy	2133.05703457	Eh
Potential Energy	-2015.43011173	Eh
Kinetic Energy	913.84948869	Eh
Virial Ratio	2.20542894
Dispersion correction	-0.016994491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	362.00518	-360.26027	1.74491
y	-24.02715	22.98565	-1.04149
z	15.43607	-15.30367	0.13239
μ [Debye]			5.17614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.58062304	Eh
Final Single Point Energy	-1101.59761753
Nuclear Repulsion	1645.7011816	Eh
Dispersion correction	-0.016994491	Eh

Report data

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