mepanipyrim_CONF2_water

Title:	mepanipyrim_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396050
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
mepanipyrim_CONF2_water
N	1.133159	-0.630661	0.006723
N	-0.313282	1.193115	-0.000122
N	-1.089003	-1.050491	0.004907
C	2.383779	-0.020799	0.002896
C	-0.129540	-0.123723	0.004262
C	-1.565139	1.635758	-0.003405
C	3.489627	-0.881338	0.002063
C	2.613081	1.357038	0.000102
C	-2.640713	0.757046	-0.002896
C	-2.339693	-0.599108	-0.000297
C	4.778904	-0.382823	-0.001584
C	3.914847	1.841823	-0.003676
C	-1.782258	3.111593	-0.005685
C	5.006177	0.987947	-0.004603
C	-3.388575	-1.568038	0.004906
C	-4.284779	-2.372795	0.002592
C	-5.359220	-3.344184	-0.001983
H	1.155642	-1.640233	0.009109
H	3.333022	-1.953953	0.004312
H	1.789023	2.050073	0.000730
H	-3.662024	1.108393	-0.004919
H	5.610912	-1.074791	-0.002151
H	4.067068	2.913568	-0.005856
H	-2.330984	3.418426	0.885662
H	-0.837178	3.648293	-0.034026
H	-2.381203	3.410530	-0.866506
H	6.014286	1.379587	-0.007590
H	-5.430269	-3.836516	-0.972236
H	-5.190143	-4.113413	0.751589
H	-6.317027	-2.867845	0.206148

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C4	1.391401
N1	C5	1.360662
N1	H18	1.009825
N2	C5	1.329602
N2	C6	1.327814
N3	C10	1.329661
N3	C5	1.333967
C4	C8	1.396790
C4	C7	1.401224
C6	C9	1.388882
C6	C13	1.491722
C7	C11	1.382304
C7	H19	1.083989
C8	C12	1.389110
C8	H20	1.076740
C9	C10	1.389163
C9	H21	1.080058
C10	C15	1.427938
C11	H22	1.082154
C11	C14	1.389486
C12	C14	1.385679
C12	H23	1.082503
C13	H25	1.087210
C13	H26	1.090464
C13	H24	1.090755
C14	H27	1.081515
C15	C16	1.204500
C16	C17	1.448462
C17	H28	1.090335
C17	H29	1.090033
C17	H30	1.089776

Solvation input


CPCM Dielectric	-0.02341854Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-705.59229575	Eh
Nuclear Repulsion	1045.09069797	Eh
Electronic Energy	-1750.68299372	Eh
One Electron Energy	-3028.20918246	Eh
Two Electron Energy	1277.52618874	Eh
Potential Energy	-1408.07566390	Eh
Kinetic Energy	702.48336815	Eh
Virial Ratio	2.00442562
Dispersion correction	-0.009671604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.94299	2.61229	-1.33070
y	2.26598	-2.40208	-0.13610
z	-0.03551	0.02806	-0.00745
μ [Debye]			3.40007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.59229575	Eh
Final Single Point Energy	-705.60196735
CPCM Dielectric	-0.02341854	Eh
Nuclear Repulsion	1045.09069797	Eh
Dispersion correction	-0.009671604	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License