mepanipyrim_CONF4_water

Title:	mepanipyrim_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396048
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_CONF4_water
N	1.130936	-0.630800	-0.007743
N	-0.316525	1.192499	0.001524
N	-1.091652	-1.050251	-0.007195
C	2.382092	-0.021429	-0.002434
C	-0.131078	-0.120373	-0.003539
C	-1.572074	1.635448	0.003443
C	3.488990	-0.880895	-0.015875
C	2.610046	1.357098	0.016190
C	-2.643896	0.757812	-0.000529
C	-2.339870	-0.600876	-0.005374
C	4.777801	-0.379375	-0.010472
C	3.910880	1.844109	0.021459
C	-1.768702	3.112960	0.021664
C	5.003704	0.991767	0.008430
C	-3.388712	-1.570594	-0.007929
C	-4.284384	-2.376171	-0.006400
C	-5.360325	-3.346199	-0.007458
H	1.150673	-1.640451	-0.015964
H	3.334870	-1.953994	-0.030819
H	1.783805	2.047517	0.026141
H	-3.665845	1.106505	-0.001056
H	5.611821	-1.069271	-0.021212
H	4.060677	2.916270	0.036202
H	-1.427146	3.525762	0.972538
H	-1.180736	3.588731	-0.763422
H	-2.813832	3.383733	-0.110494
H	6.011275	1.385260	0.012828
H	-6.149158	-3.053313	0.685525
H	-5.803231	-3.429921	-1.000451
H	-4.999338	-4.332181	0.284108

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	1.391673
N1	C5	1.361335
N1	H18	1.009877
N2	C5	1.325914
N2	C6	1.331394
N3	C10	1.326646
N3	C5	1.336933
C4	C8	1.397371
C4	C7	1.401458
C6	C9	1.385303
C6	C13	1.490650
C7	C11	1.382963
C7	H19	1.084213
C8	C12	1.389020
C8	H20	1.076778
C9	C10	1.392296
C9	H21	1.079799
C10	C15	1.428436
C11	H22	1.082433
C11	C14	1.389755
C12	H23	1.082675
C12	C14	1.385973
C13	H24	1.091434
C13	H26	1.087695
C13	H25	1.090148
C14	H27	1.081691
C15	C16	1.204651
C16	C17	1.448656
C17	H29	1.090509
C17	H30	1.089717
C17	H28	1.090076

Solvation input


CPCM Dielectric	-0.02328135Eh
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	-705.59299749	Eh
Nuclear Repulsion	1045.08759403	Eh
Electronic Energy	-1750.68059151	Eh
One Electron Energy	-3028.19621623	Eh
Two Electron Energy	1277.51562472	Eh
Potential Energy	-1408.06460009	Eh
Kinetic Energy	702.47160260	Eh
Virial Ratio	2.00444345
Dispersion correction	-0.009640613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.84705	2.53289	-1.31416
y	2.29188	-2.46129	-0.16940
z	0.06814	-0.05775	0.01039
μ [Debye]			3.36808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.59299749	Eh
Final Single Point Energy	-705.6026381
CPCM Dielectric	-0.02328135	Eh
Nuclear Repulsion	1045.08759403	Eh
Dispersion correction	-0.009640613	Eh

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