mepanipyrim_CONF1_water

Title:	mepanipyrim_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396051
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_CONF1_water
N	1.174730	1.260159	0.001042
N	-0.870023	2.233951	0.001425
N	-0.687168	-0.132908	-0.002566
C	2.228746	0.351872	0.000403
C	-0.175203	1.086729	0.000232
C	-2.188535	2.143949	0.000684
C	3.517780	0.901413	-0.000500
C	2.097198	-1.039112	0.000983
C	-2.830883	0.904144	-0.001565
C	-2.020960	-0.215327	-0.004358
C	4.636914	0.088666	-0.000824
C	3.231556	-1.841053	0.000729
C	-2.985525	3.404700	0.001192
C	4.505183	-1.294801	-0.000184
C	-2.582114	-1.529125	-0.005518
C	-3.044872	-2.641336	0.001759
C	-3.597539	-3.980848	0.002080
H	1.449492	2.231748	0.001790
H	3.639601	1.978931	-0.001003
H	1.123168	-1.497510	0.001771
H	-3.908249	0.824828	-0.002283
H	5.619311	0.543007	-0.001557
H	3.103981	-2.916190	0.001331
H	-2.343633	4.282065	0.000199
H	-3.635365	3.446530	-0.873965
H	-3.633158	3.446956	0.877972
H	5.378947	-1.932422	-0.000376
H	-4.686815	-3.956545	-0.005913
H	-3.264438	-4.536673	-0.874800
H	-3.277214	-4.532096	0.886566

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	1.391379
N1	C5	1.361028
N1	H18	1.009693
N2	C6	1.321580
N2	C5	1.341229
N3	C5	1.322736
N3	C10	1.336337
C4	C7	1.401287
C4	C8	1.397191
C6	C13	1.491538
C6	C9	1.396328
C7	H19	1.084383
C7	C11	1.383119
C8	C12	1.389200
C8	H20	1.076505
C9	H21	1.080282
C9	C10	1.381737
C10	C15	1.428622
C11	C14	1.389725
C11	H22	1.082372
C12	H23	1.082680
C12	C14	1.385827
C13	H26	1.090852
C13	H25	1.090844
C13	H24	1.087104
C14	H27	1.081677
C15	C16	1.204662
C16	C17	1.449046
C17	H30	1.090320
C17	H29	1.090329
C17	H28	1.089576

Solvation input


CPCM Dielectric	-0.02357686Eh
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	-705.59282688	Eh
Nuclear Repulsion	1051.88787805	Eh
Electronic Energy	-1757.48070493	Eh
One Electron Energy	-3041.92542489	Eh
Two Electron Energy	1284.44471995	Eh
Potential Energy	-1408.06340706	Eh
Kinetic Energy	702.47058018	Eh
Virial Ratio	2.00444467
Dispersion correction	-0.009663558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.14497	2.95215	-1.19283
y	-2.46332	2.57351	0.11020
z	0.01188	-0.00921	0.00267
μ [Debye]			3.04484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.59282688	Eh
Final Single Point Energy	-705.60249044
CPCM Dielectric	-0.02357686	Eh
Nuclear Repulsion	1051.88787805	Eh
Dispersion correction	-0.009663558	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License