proquinazid_CONF39_water

Title:	proquinazid_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397413
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_CONF39_water
H	-1.482106	1.582964	-0.551837
C	-1.202809	0.582200	-0.251682
C	-0.443090	-1.985830	0.526534
C	0.139801	0.289174	0.003337
C	-2.143300	-0.412580	-0.120199
C	-1.765652	-1.701448	0.273634
C	0.538055	-0.993395	0.391371
H	-2.506544	-2.481989	0.381612
H	-0.151726	-2.982176	0.831135
I	-4.164230	0.004544	-0.509107
C	1.148160	1.329834	-0.127192
O	0.894763	2.489880	-0.411271
N	2.451416	0.912258	0.082775
C	3.523968	1.907875	-0.039752
H	3.199741	2.640578	-0.774997
H	4.403950	1.423298	-0.455884
C	3.850457	2.594271	1.277898
H	2.949517	3.066289	1.676282
H	4.171285	1.853787	2.013498
C	4.939100	3.637687	1.085057
H	5.189120	4.120396	2.029548
H	4.623078	4.416352	0.389166
H	5.852839	3.190002	0.690761
N	1.845045	-1.298726	0.645683
C	2.720767	-0.373670	0.486173
O	4.000909	-0.569419	0.702155
C	4.507904	-1.858585	1.093028
H	3.736226	-2.617998	0.987006
H	4.778177	-1.785771	2.146872
C	5.712261	-2.183257	0.238605
H	6.475128	-1.410352	0.361799
H	6.141209	-3.103499	0.641616
C	5.376257	-2.369610	-1.233182
H	6.262661	-2.655609	-1.799387
H	4.986917	-1.455060	-1.682233
H	4.629604	-3.153335	-1.371375

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	1.081494
C2	C4	1.397677
C2	C5	1.375281
C3	C7	1.402085
C3	H9	1.081841
C3	C6	1.376227
C4	C11	1.454922
C4	C7	1.397913
C5	C6	1.399608
C5	I10	2.099857
C6	H8	1.081584
C7	N24	1.366062
C11	N13	1.384533
C11	O12	1.220909
N13	C14	1.468548
N13	C25	1.374369
C14	H15	1.087457
C14	H16	1.087359
C14	C17	1.521163
C17	C20	1.520213
C17	H19	1.091950
C17	H18	1.092339
C20	H21	1.089762
C20	H22	1.091079
C20	H23	1.091242
N24	C25	1.283768
C25	O26	1.312909
O26	C27	1.439366
C27	H28	1.087858
C27	C30	1.511928
C27	H29	1.090384
C30	H31	1.092943
C30	H32	1.092364
C30	C33	1.521112
C33	H34	1.089998
C33	H35	1.090704
C33	H36	1.091244

Solvation input


CPCM Dielectric	-0.02416321Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
I	1.9800
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1101.59064221	Eh
Nuclear Repulsion	1633.08208885	Eh
Electronic Energy	-2734.67273106	Eh
One Electron Energy	-4855.34494958	Eh
Two Electron Energy	2120.67221852	Eh
Potential Energy	-2015.41019749	Eh
Kinetic Energy	913.81955528	Eh
Virial Ratio	2.20547939
Dispersion correction	-0.016173413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	361.09620	-358.85819	2.23801
y	1.53181	-3.04581	-1.51399
z	41.97894	-41.39372	0.58522
μ [Debye]			7.02720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59064221	Eh
Final Single Point Energy	-1101.60681562
CPCM Dielectric	-0.02416321	Eh
Nuclear Repulsion	1633.08208885	Eh
Dispersion correction	-0.016173413	Eh

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