proquinazid_CONF1_octanol

Title:	proquinazid_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397445
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_CONF1_octanol
H	-1.529690	1.703868	-0.193214
C	-1.169718	0.683817	-0.191756
C	-0.204543	-1.934297	-0.188753
C	0.201014	0.436516	-0.314563
C	-2.034255	-0.379180	-0.069471
C	-1.553536	-1.693721	-0.066136
C	0.698582	-0.869570	-0.316507
H	-2.234862	-2.528185	0.032430
H	0.172192	-2.948850	-0.186153
I	-4.097670	-0.040587	0.116478
C	1.134432	1.550104	-0.431138
O	0.792305	2.718544	-0.432123
N	2.470374	1.186269	-0.544343
C	3.486998	2.244307	-0.643104
H	2.974330	3.140761	-0.982012
H	4.194167	1.974483	-1.425108
C	4.212787	2.522170	0.666737
H	4.819674	1.660887	0.952744
H	4.917290	3.332315	0.461534
C	3.305191	2.916291	1.820664
H	2.607280	2.119847	2.084780
H	2.724111	3.810892	1.593187
H	3.896621	3.128047	2.712435
N	2.032617	-1.131855	-0.435466
C	2.834878	-0.136131	-0.540611
O	4.132880	-0.306059	-0.669577
C	4.674872	-1.636051	-0.631020
H	5.651857	-1.536639	-1.103852
H	4.067026	-2.303178	-1.244206
C	4.819995	-2.160071	0.782844
H	5.431816	-1.466640	1.365665
H	3.842859	-2.212300	1.266088
C	5.462009	-3.539630	0.777569
H	6.455326	-3.520423	0.325582
H	4.858711	-4.259406	0.221715
H	5.571310	-3.919807	1.793107

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	1.081705
C2	C4	1.398265
C2	C5	1.375624
C3	H9	1.082245
C3	C7	1.401998
C3	C6	1.375752
C4	C11	1.457716
C4	C7	1.397655
C5	C6	1.399686
C5	I10	2.099263
C6	H8	1.081781
C7	N24	1.364769
C11	N13	1.389220
C11	O12	1.217499
N13	C25	1.371721
N13	C14	1.470620
C14	C17	1.523043
C14	H16	1.088312
C14	H15	1.086884
C17	C20	1.520069
C17	H18	1.091751
C17	H19	1.093054
C20	H23	1.090819
C20	H21	1.091403
C20	H22	1.090739
N24	C25	1.283022
C25	O26	1.315415
O26	C27	1.436705
C27	H28	1.089932
C27	H29	1.091115
C27	C30	1.514817
C30	C33	1.521641
C30	H32	1.091351
C30	H31	1.093093
C33	H36	1.089862
C33	H35	1.091338
C33	H34	1.091485

Solvation input


CPCM Dielectric	-0.01963084Eh
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	-1101.59699964	Eh
Nuclear Repulsion	1649.22974550	Eh
Electronic Energy	-2750.82674514	Eh
One Electron Energy	-4887.66199584	Eh
Two Electron Energy	2136.83525071	Eh
Potential Energy	-2015.41194442	Eh
Kinetic Energy	913.81494478	Eh
Virial Ratio	2.20549243
Dispersion correction	-0.016863957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	350.89685	-348.70411	2.19274
y	0.36326	-1.70656	-1.34330
z	-1.41915	1.46044	0.04129
μ [Debye]			6.53705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59699964	Eh
Final Single Point Energy	-1101.61386359
CPCM Dielectric	-0.01963084	Eh
Nuclear Repulsion	1649.2297455	Eh
Dispersion correction	-0.016863957	Eh

Report data

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