proquinazid_CONF13_water

Title:	proquinazid_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397425
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_CONF13_water
H	-1.459348	1.670043	-0.053616
C	-1.139577	0.642090	0.049023
C	-0.281385	-1.998540	0.314960
C	0.189417	0.361914	0.382429
C	-2.017198	-0.399141	-0.143118
C	-1.589189	-1.726009	-0.013381
C	0.633755	-0.956080	0.521236
H	-2.279336	-2.544303	-0.167743
H	0.050764	-3.023125	0.417265
I	-4.018834	-0.003486	-0.636265
C	1.137170	1.450109	0.574640
O	0.842140	2.629435	0.457613
N	2.423251	1.057135	0.911801
C	3.465216	2.087081	1.052573
H	4.060183	1.862371	1.934820
H	2.955095	3.024135	1.256093
C	4.352432	2.231250	-0.177172
H	5.043655	3.048839	0.039859
H	4.969573	1.340136	-0.306032
C	3.600172	2.524180	-1.465232
H	4.299408	2.656799	-2.290973
H	3.004925	3.434512	-1.388647
H	2.932081	1.706464	-1.741834
N	1.924642	-1.250996	0.851054
C	2.741302	-0.275098	1.018838
O	3.999678	-0.461400	1.351384
C	4.577168	-1.779973	1.356205
H	3.802188	-2.532992	1.487138
H	5.224364	-1.798335	2.231936
C	5.383550	-2.017967	0.097523
H	6.188055	-1.280726	0.036177
H	5.869626	-2.988421	0.226542
C	4.574817	-2.017253	-1.190802
H	3.778862	-2.762080	-1.165381
H	5.216288	-2.251793	-2.040406
H	4.120565	-1.045622	-1.394180

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	1.081423
C2	C4	1.398529
C2	C5	1.375245
C3	C7	1.402410
C3	H9	1.081926
C3	C6	1.375657
C4	C11	1.455798
C4	C7	1.397788
C5	C6	1.400215
C5	I10	2.099115
C6	H8	1.081543
C7	N24	1.364604
C11	O12	1.221289
C11	N13	1.386402
N13	C14	1.471834
N13	C25	1.373848
C14	C17	1.523223
C14	H15	1.087585
C14	H16	1.086146
C17	H18	1.092403
C17	H19	1.091582
C17	C20	1.520132
C20	H21	1.090122
C20	H23	1.091565
C20	H22	1.090362
N24	C25	1.283535
C25	O26	1.314840
O26	C27	1.439497
C27	H29	1.089084
C27	H28	1.088474
C27	C30	1.513662
C30	H31	1.092939
C30	H32	1.093022
C30	C33	1.521128
C33	H35	1.090101
C33	H34	1.090393
C33	H36	1.091684

Solvation input


CPCM Dielectric	-0.02434355Eh
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	-1101.58898384	Eh
Nuclear Repulsion	1671.97786214	Eh
Electronic Energy	-2773.56684598	Eh
One Electron Energy	-4933.24752099	Eh
Two Electron Energy	2159.68067501	Eh
Potential Energy	-2015.40110629	Eh
Kinetic Energy	913.81212245	Eh
Virial Ratio	2.20548738
Dispersion correction	-0.018410158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	345.02085	-342.70917	2.31168
y	0.03594	-1.56362	-1.52769
z	43.23248	-42.94950	0.28297
μ [Debye]			7.07961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.58898384	Eh
Final Single Point Energy	-1101.607394
CPCM Dielectric	-0.02434355	Eh
Nuclear Repulsion	1671.97786214	Eh
Dispersion correction	-0.018410158	Eh

Report data

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