proquinazid_CONF16_octanol

Title:	proquinazid_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397443
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_CONF16_octanol
H	-1.537946	1.700740	0.359678
C	-1.231721	0.682897	0.158242
C	-0.403291	-1.931672	-0.354461
C	0.119553	0.338336	0.256803
C	-2.145577	-0.282692	-0.195222
C	-1.733622	-1.594807	-0.454994
C	0.548415	-0.968164	0.005509
H	-2.454471	-2.350990	-0.736026
H	-0.079453	-2.945096	-0.553289
I	-4.182216	0.209217	-0.345564
C	1.104518	1.351348	0.616038
O	0.824381	2.514000	0.844150
N	2.414827	0.896240	0.681376
C	3.481762	1.853928	1.003803
H	4.156614	1.393724	1.722315
H	3.010453	2.691008	1.511359
C	4.251212	2.346436	-0.216027
H	4.989902	3.061134	0.154839
H	4.820681	1.527035	-0.658648
C	3.392611	3.011132	-1.280932
H	4.016908	3.373303	-2.098609
H	2.843608	3.866150	-0.884291
H	2.668936	2.319914	-1.716530
N	1.862730	-1.326498	0.102028
C	2.709538	-0.418293	0.423430
O	3.991500	-0.685870	0.540299
C	4.440677	-2.028608	0.306523
H	4.172945	-2.333118	-0.707910
H	3.944544	-2.706832	1.004810
C	5.940269	-2.047744	0.502746
H	6.410279	-1.341845	-0.186761
H	6.182114	-1.717380	1.516108
C	6.497436	-3.444675	0.269267
H	6.295915	-3.793521	-0.745086
H	6.066463	-4.170571	0.961042
H	7.577995	-3.459194	0.411585

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	1.081829
C2	C4	1.397991
C2	C5	1.375657
C3	H9	1.082327
C3	C6	1.375996
C3	C7	1.401310
C4	C11	1.457875
C4	C7	1.397860
C5	I10	2.100589
C5	C6	1.399584
C6	H8	1.081857
C7	N24	1.365702
C11	N13	1.388633
C11	O12	1.217486
N13	C25	1.371637
N13	C14	1.469515
C14	H15	1.087875
C14	C17	1.524009
C14	H16	1.086484
C17	C20	1.520868
C17	H18	1.092702
C17	H19	1.091616
C20	H21	1.090647
C20	H23	1.091436
C20	H22	1.090772
N24	C25	1.282661
C25	O26	1.314794
O26	C27	1.435046
C27	H28	1.092466
C27	C30	1.512497
C27	H29	1.092584
C30	H32	1.092946
C30	C33	1.521960
C30	H31	1.092988
C33	H36	1.089988
C33	H34	1.091429
C33	H35	1.091428

Solvation input


CPCM Dielectric	-0.02012215Eh
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	-1101.59840532	Eh
Nuclear Repulsion	1632.83678355	Eh
Electronic Energy	-2734.43518887	Eh
One Electron Energy	-4854.83347405	Eh
Two Electron Energy	2120.39828518	Eh
Potential Energy	-2015.40847881	Eh
Kinetic Energy	913.81007349	Eh
Virial Ratio	2.20550040
Dispersion correction	-0.016285255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	361.75687	-359.56414	2.19273
y	-18.64019	17.22913	-1.41106
z	24.66026	-24.77129	-0.11104
μ [Debye]			6.63379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59840532	Eh
Final Single Point Energy	-1101.61469057
CPCM Dielectric	-0.02012215	Eh
Nuclear Repulsion	1632.83678355	Eh
Dispersion correction	-0.016285255	Eh

Report data

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