proquinazid_CONF7_octanol

Title:	proquinazid_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397428
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_CONF7_octanol
H	-1.604565	1.691947	-0.004425
C	-1.221811	0.681591	0.049386
C	-0.199563	-1.911572	0.191834
C	0.131411	0.470503	0.330976
C	-2.040161	-0.404805	-0.155619
C	-1.530798	-1.706998	-0.088306
C	0.656492	-0.822357	0.407850
H	-2.176352	-2.559096	-0.253973
H	0.199721	-2.915936	0.246984
I	-4.076208	-0.121035	-0.580501
C	1.022489	1.605041	0.534471
O	0.662792	2.767350	0.487997
N	2.347488	1.277535	0.790618
C	3.297848	2.388242	0.956585
H	4.138145	2.040296	1.549992
H	2.798336	3.156072	1.544009
C	3.776844	2.972495	-0.365973
H	2.926913	3.374255	-0.920998
H	4.406523	3.829970	-0.115405
C	4.559796	2.010449	-1.244740
H	4.893188	2.515871	-2.151923
H	3.958897	1.156811	-1.562489
H	5.448138	1.631330	-0.737874
N	1.973890	-1.049181	0.680585
C	2.742220	-0.035405	0.850509
O	4.023051	-0.183059	1.113011
C	4.577620	-1.507997	1.157558
H	3.925097	-2.163394	1.736339
H	5.509330	-1.384130	1.709099
C	4.847998	-2.074937	-0.221650
H	3.919139	-2.135776	-0.791031
H	5.518090	-1.404811	-0.765908
C	5.472377	-3.458875	-0.117091
H	4.815658	-4.154518	0.408205
H	6.424363	-3.433863	0.416099
H	5.661783	-3.872987	-1.107267

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	1.081765
C2	C4	1.398235
C2	C5	1.375493
C3	C7	1.402099
C3	H9	1.082227
C3	C6	1.375687
C4	C11	1.456917
C4	C7	1.397536
C5	C6	1.399889
C5	I10	2.099175
C6	H8	1.081784
C7	N24	1.364321
C11	N13	1.388702
C11	O12	1.217581
N13	C14	1.471190
N13	C25	1.372302
C14	C17	1.523138
C14	H16	1.088183
C14	H15	1.085955
C17	H19	1.092952
C17	C20	1.520124
C17	H18	1.091717
C20	H21	1.090680
C20	H22	1.091211
C20	H23	1.090778
N24	C25	1.283334
C25	O26	1.315765
O26	C27	1.437008
C27	H28	1.091017
C27	C30	1.515500
C27	H29	1.089782
C30	H32	1.092844
C30	C33	1.521863
C30	H31	1.091181
C33	H34	1.091391
C33	H36	1.089868
C33	H35	1.091419

Solvation input


CPCM Dielectric	-0.01942001Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
I	1.9800
O	1.6280
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1101.59647305	Eh
Nuclear Repulsion	1651.10298502	Eh
Electronic Energy	-2752.69945807	Eh
One Electron Energy	-4891.37482089	Eh
Two Electron Energy	2138.67536282	Eh
Potential Energy	-2015.41084337	Eh
Kinetic Energy	913.81437032	Eh
Virial Ratio	2.20549261
Dispersion correction	-0.017206760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	351.74594	-349.57807	2.16787
y	4.92931	-6.19458	-1.26527
z	41.27517	-41.09572	0.17945
μ [Debye]			6.39643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59647305	Eh
Final Single Point Energy	-1101.61367981
CPCM Dielectric	-0.01942001	Eh
Nuclear Repulsion	1651.10298502	Eh
Dispersion correction	-0.017206760	Eh

Report data

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