proquinazid_CONF9_octanol

Title:	proquinazid_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397426
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_CONF9_octanol
H	-1.529563	1.648135	-0.174294
C	-1.223401	0.618089	-0.049806
C	-0.394865	-2.025860	0.278579
C	0.106819	0.329586	0.268454
C	-2.117996	-0.416864	-0.194117
C	-1.705670	-1.744712	-0.031478
C	0.537165	-0.990389	0.435912
H	-2.410613	-2.557022	-0.148441
H	-0.071370	-3.051173	0.403114
I	-4.121974	-0.003757	-0.662904
C	1.071474	1.410809	0.421934
O	0.806149	2.588725	0.263544
N	2.350337	1.006962	0.778484
C	3.373133	2.042389	0.965430
H	4.049917	1.726538	1.755946
H	2.865999	2.933346	1.329191
C	4.137204	2.356292	-0.312271
H	4.638547	1.456858	-0.677474
H	3.434973	2.663951	-1.090479
C	5.160471	3.455032	-0.076012
H	5.882094	3.170239	0.691866
H	4.682957	4.382607	0.244835
H	5.718688	3.671135	-0.987089
N	1.833723	-1.294538	0.737340
C	2.660234	-0.324622	0.888041
O	3.926152	-0.529520	1.180151
C	4.408832	-1.875108	1.327904
H	3.691720	-2.466190	1.898269
H	5.311609	-1.764380	1.928933
C	4.732381	-2.530210	0.001408
H	5.092929	-3.534867	0.238249
H	3.820353	-2.664576	-0.583174
C	5.782975	-1.789563	-0.811780
H	6.718604	-1.688760	-0.258560
H	5.454883	-0.788092	-1.093627
H	6.004345	-2.326306	-1.734883

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	1.081770
C2	C4	1.397859
C2	C5	1.375592
C3	C7	1.402011
C3	H9	1.082324
C3	C6	1.376005
C4	C11	1.457106
C4	C7	1.398418
C5	C6	1.399873
C5	I10	2.099130
C6	H8	1.081884
C7	N24	1.365441
C11	N13	1.387700
C11	O12	1.217773
N13	C14	1.467368
N13	C25	1.371552
C14	H16	1.087801
C14	H15	1.087527
C14	C17	1.521466
C17	C20	1.519909
C17	H18	1.092566
C17	H19	1.092424
C20	H22	1.091493
C20	H23	1.090123
C20	H21	1.091551
N24	C25	1.283187
C25	O26	1.315241
O26	C27	1.437156
C27	H28	1.090387
C27	C30	1.514409
C27	H29	1.090185
C30	H31	1.093355
C30	C33	1.521046
C30	H32	1.091598
C33	H35	1.090883
C33	H36	1.090512
C33	H34	1.091611

Solvation input


CPCM Dielectric	-0.01977908Eh
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	-1101.59762919	Eh
Nuclear Repulsion	1642.01721945	Eh
Electronic Energy	-2743.61484864	Eh
One Electron Energy	-4873.16387816	Eh
Two Electron Energy	2129.54902952	Eh
Potential Energy	-2015.41417771	Eh
Kinetic Energy	913.81654853	Eh
Virial Ratio	2.20549100
Dispersion correction	-0.016613163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	357.63071	-355.56159	2.06912
y	2.79816	-4.23115	-1.43300
z	49.65849	-49.23307	0.42542
μ [Debye]			6.48817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59762919	Eh
Final Single Point Energy	-1101.61424235
CPCM Dielectric	-0.01977908	Eh
Nuclear Repulsion	1642.01721945	Eh
Dispersion correction	-0.016613163	Eh

Report data

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