proquinazid_CONF18_octanol

Title:	proquinazid_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397441
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_CONF18_octanol
H	-1.419555	1.720308	-0.344378
C	-1.179295	0.672075	-0.227424
C	-0.521325	-2.023137	0.068755
C	0.159275	0.268932	-0.217658
C	-2.166264	-0.276640	-0.090378
C	-1.839650	-1.629186	0.061236
C	0.504128	-1.078105	-0.073357
H	-2.617723	-2.372523	0.173046
H	-0.264231	-3.068048	0.184732
I	-4.184933	0.298319	-0.112927
C	1.219229	1.261289	-0.347400
O	1.014395	2.455200	-0.471142
N	2.509208	0.748300	-0.316582
C	3.641756	1.681717	-0.392301
H	3.270524	2.592082	-0.855080
H	4.388541	1.270833	-1.068146
C	4.259820	1.996493	0.964055
H	4.721428	1.100843	1.385009
H	5.077267	2.696723	0.775383
C	3.295127	2.599416	1.973494
H	2.487038	1.912356	2.230403
H	2.847448	3.523186	1.604863
H	3.817783	2.835681	2.901210
N	1.805083	-1.493411	-0.072315
C	2.719920	-0.601994	-0.194548
O	3.993636	-0.925259	-0.221342
C	4.354910	-2.313417	-0.144437
H	3.841495	-2.867070	-0.932481
H	4.034496	-2.718630	0.818443
C	5.853836	-2.412976	-0.309453
H	6.088760	-3.480054	-0.332563
H	6.140721	-2.017295	-1.287481
C	6.655885	-1.737622	0.792895
H	6.388841	-2.129683	1.776309
H	6.503796	-0.657663	0.811560
H	7.723562	-1.909355	0.651642

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	1.081756
C2	C4	1.397995
C2	C5	1.375845
C3	H9	1.082306
C3	C6	1.375949
C3	C7	1.401726
C4	C7	1.397947
C4	C11	1.457775
C5	I10	2.099074
C5	C6	1.399659
C6	H8	1.081873
C7	N24	1.365637
C11	N13	1.388580
C11	O12	1.217659
N13	C25	1.372074
N13	C14	1.469580
C14	H16	1.087787
C14	C17	1.523413
C14	H15	1.086620
C17	C20	1.520893
C17	H18	1.092004
C17	H19	1.092767
C20	H23	1.090710
C20	H21	1.091358
C20	H22	1.090714
N24	C25	1.283157
C25	O26	1.314371
O26	C27	1.436460
C27	H29	1.092703
C27	C30	1.511265
C27	H28	1.091394
C30	C33	1.521367
C30	H31	1.092876
C30	H32	1.093346
C33	H35	1.090775
C33	H34	1.091846
C33	H36	1.090586

Solvation input


CPCM Dielectric	-0.02014900Eh
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	-1101.59823245	Eh
Nuclear Repulsion	1644.50045030	Eh
Electronic Energy	-2746.09868276	Eh
One Electron Energy	-4878.18012201	Eh
Two Electron Energy	2132.08143926	Eh
Potential Energy	-2015.40853077	Eh
Kinetic Energy	913.81029832	Eh
Virial Ratio	2.20549991
Dispersion correction	-0.016965816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	362.36330	-360.26064	2.10266
y	-24.19072	22.65044	-1.54028
z	16.16096	-16.01563	0.14533
μ [Debye]			6.63540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59823245	Eh
Final Single Point Energy	-1101.61519827
CPCM Dielectric	-0.020149	Eh
Nuclear Repulsion	1644.5004503	Eh
Dispersion correction	-0.016965816	Eh

Report data

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