proquinazid_CONF23_octanol

Title:	proquinazid_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397437
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_CONF23_octanol
H	-1.624977	1.680245	0.148469
C	-1.304393	0.654020	0.028723
C	-0.440638	-1.981749	-0.274118
C	0.050420	0.335444	0.161754
C	-2.204514	-0.348521	-0.248814
C	-1.774865	-1.671607	-0.403584
C	0.497294	-0.981235	0.014873
H	-2.484366	-2.457295	-0.626407
H	-0.102817	-3.002953	-0.394422
I	-4.246311	0.098367	-0.446503
C	1.021410	1.383195	0.451262
O	0.738397	2.562539	0.560261
N	2.327891	0.942520	0.605257
C	3.366548	1.936392	0.899015
H	4.098693	1.488163	1.567054
H	2.892479	2.742424	1.454372
C	4.035296	2.480973	-0.354374
H	4.494290	1.664256	-0.915799
H	3.280236	2.926098	-1.006477
C	5.090085	3.517013	-0.000634
H	5.582905	3.894511	-0.896850
H	5.862781	3.096360	0.645798
H	4.653411	4.371595	0.519338
N	1.816150	-1.314683	0.139401
C	2.647564	-0.377565	0.415810
O	3.933884	-0.615469	0.545297
C	4.409313	-1.958566	0.371622
H	4.141821	-2.314838	-0.625773
H	3.931031	-2.613276	1.103916
C	5.909706	-1.937967	0.557044
H	6.360207	-1.253930	-0.166607
H	6.151948	-1.558292	1.552827
C	6.493293	-3.332051	0.380647
H	7.574554	-3.319597	0.515696
H	6.292297	-3.728283	-0.616152
H	6.080956	-4.035386	1.106138

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	1.081781
C2	C4	1.398108
C2	C5	1.375621
C3	C7	1.401521
C3	C6	1.375904
C3	H9	1.082337
C4	C11	1.457539
C4	C7	1.398182
C5	C6	1.399682
C5	I10	2.099458
C6	H8	1.081826
C7	N24	1.366044
C11	O12	1.217715
C11	N13	1.387372
N13	C14	1.467271
N13	C25	1.371388
C14	H16	1.087589
C14	H15	1.087760
C14	C17	1.521439
C17	C20	1.520227
C17	H18	1.092200
C17	H19	1.092470
C20	H23	1.091497
C20	H21	1.090220
C20	H22	1.091734
N24	C25	1.282903
C25	O26	1.314528
O26	C27	1.435307
C27	H29	1.092544
C27	H28	1.092373
C27	C30	1.511947
C30	H31	1.092945
C30	H32	1.092894
C30	C33	1.521565
C33	H34	1.089733
C33	H35	1.091333
C33	H36	1.091347

Solvation input


CPCM Dielectric	-0.02014433Eh
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	-1101.59950287	Eh
Nuclear Repulsion	1615.65587935	Eh
Electronic Energy	-2717.25538222	Eh
One Electron Energy	-4820.37779575	Eh
Two Electron Energy	2103.12241353	Eh
Potential Energy	-2015.41341782	Eh
Kinetic Energy	913.81391495	Eh
Virial Ratio	2.20549653
Dispersion correction	-0.015424102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	370.51461	-368.33216	2.18245
y	-8.07807	6.67603	-1.40204
z	35.39844	-35.35975	0.03868
μ [Debye]			6.59414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59950287	Eh
Final Single Point Energy	-1101.61492697
CPCM Dielectric	-0.02014433	Eh
Nuclear Repulsion	1615.65587935	Eh
Dispersion correction	-0.015424102	Eh

Report data

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