proquinazid_CONF9_water

Title:	proquinazid_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397405
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_water
H	-1.521426	1.651941	-0.195932
C	-1.221102	0.621889	-0.060210
C	-0.413081	-2.024300	0.293109
C	0.106336	0.326471	0.265634
C	-2.123416	-0.406951	-0.197084
C	-1.721053	-1.736486	-0.021641
C	0.527011	-0.994867	0.445035
H	-2.430682	-2.545187	-0.131986
H	-0.100331	-3.051378	0.426570
I	-4.121559	0.018465	-0.672912
C	1.077256	1.400029	0.415620
O	0.819261	2.581092	0.242010
N	2.347032	0.994375	0.791172
C	3.378490	2.026272	0.963658
H	4.057959	1.711039	1.751478
H	2.880111	2.921271	1.329036
C	4.135575	2.329765	-0.319422
H	4.628392	1.425652	-0.684016
H	3.431659	2.639571	-1.094953
C	5.166478	3.422741	-0.089871
H	5.891740	3.131738	0.671624
H	4.695373	4.350977	0.237410
H	5.717559	3.637659	-1.005068
N	1.820359	-1.306404	0.754292
C	2.652444	-0.340002	0.904483
O	3.914180	-0.545786	1.210540
C	4.408899	-1.891806	1.331727
H	3.694649	-2.501591	1.884037
H	5.306625	-1.784480	1.939769
C	4.749221	-2.508469	-0.007764
H	5.132153	-3.509327	0.208300
H	3.843659	-2.650642	-0.599857
C	5.783789	-1.724645	-0.800217
H	6.706011	-1.594581	-0.231183
H	5.422491	-0.733768	-1.078537
H	6.037240	-2.246127	-1.723328

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	1.081491
C2	C4	1.398405
C2	C5	1.375288
C3	C7	1.402350
C3	H9	1.081903
C3	C6	1.375753
C4	C11	1.455235
C4	C7	1.398244
C5	C6	1.400121
C5	I10	2.097610
C6	H8	1.081548
C7	N24	1.365813
C11	N13	1.384892
C11	O12	1.221316
N13	C14	1.469173
N13	C25	1.373564
C14	H16	1.087615
C14	H15	1.087065
C14	C17	1.520388
C17	C20	1.519885
C17	H18	1.092345
C17	H19	1.092211
C20	H22	1.091180
C20	H23	1.089709
C20	H21	1.091129
N24	C25	1.284078
C25	O26	1.314532
O26	C27	1.439167
C27	H28	1.089512
C27	C30	1.513383
C27	H29	1.089562
C30	H31	1.093178
C30	C33	1.520754
C30	H32	1.091251
C33	H35	1.090796
C33	H36	1.090099
C33	H34	1.091426

Solvation input


CPCM Dielectric	-0.02428659Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
I	1.9800
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1101.59118849	Eh
Nuclear Repulsion	1642.83526224	Eh
Electronic Energy	-2744.42645073	Eh
One Electron Energy	-4874.83911350	Eh
Two Electron Energy	2130.41266277	Eh
Potential Energy	-2015.40553559	Eh
Kinetic Energy	913.81434710	Eh
Virial Ratio	2.20548686
Dispersion correction	-0.016682878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	357.57636	-355.44652	2.12984
y	1.52117	-3.10034	-1.57917
z	50.25373	-49.80862	0.44511
μ [Debye]			6.83367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59118849	Eh
Final Single Point Energy	-1101.60787137
CPCM Dielectric	-0.02428659	Eh
Nuclear Repulsion	1642.83526224	Eh
Dispersion correction	-0.016682878	Eh

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