mepanipyrim_CONF3_gas

Title:	mepanipyrim_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396056
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_CONF3_gas
N	1.171307	1.259758	0.005029
N	-0.873849	2.223031	0.006135
N	-0.683583	-0.142913	0.000824
C	2.231487	0.357960	0.003172
C	-0.177864	1.081763	0.003770
C	-2.191882	2.126126	0.005158
C	2.097584	-1.031203	-0.013798
C	3.516948	0.909092	0.018252
C	-2.828217	0.888411	0.003960
C	-2.009797	-0.233470	0.002351
C	3.232864	-1.828016	-0.015632
C	4.637389	0.100034	0.016112
C	-2.965483	3.406058	0.000739
C	4.505387	-1.280771	-0.000921
C	-2.573711	-1.545775	-0.003716
C	-3.055313	-2.647591	-0.009144
C	-3.621562	-3.982845	-0.011509
H	1.425088	2.234418	0.009697
H	1.118732	-1.480597	-0.025145
H	3.639860	1.986511	0.032056
H	-3.903934	0.797904	0.004160
H	3.109238	-2.903267	-0.029174
H	5.619090	0.555140	0.028028
H	-2.753066	3.970868	-0.907303
H	-4.038449	3.233496	0.055245
H	-2.669654	4.030891	0.843060
H	5.379748	-1.917120	-0.002677
H	-4.701834	-3.956076	0.130014
H	-3.418906	-4.487171	-0.956729
H	-3.191543	-4.588782	0.786335

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	1.391842
N1	H18	1.007169
N1	C5	1.360862
N2	C6	1.321591
N2	C5	1.336747
N3	C5	1.324987
N3	C10	1.329303
C4	C8	1.398708
C4	C7	1.395705
C6	C9	1.391712
C6	C13	1.495561
C7	H19	1.077142
C7	C11	1.387002
C8	H20	1.084495
C8	C12	1.382016
C9	H21	1.079518
C9	C10	1.388680
C10	C15	1.428349
C11	H22	1.082419
C11	C14	1.385283
C12	C14	1.387205
C12	H23	1.082128
C13	H24	1.090262
C13	H26	1.089695
C13	H25	1.088120
C14	H27	1.081411
C15	C16	1.202484
C16	C17	1.450361
C17	H29	1.090346
C17	H30	1.090244
C17	H28	1.089832

Total SCF energy

	Value	Units
Total Energy	-705.58069193	Eh
Nuclear Repulsion	1052.55848007	Eh
Electronic Energy	-1758.13917200	Eh
One Electron Energy	-3042.37584015	Eh
Two Electron Energy	1284.23666815	Eh
Potential Energy	-1408.07946172	Eh
Kinetic Energy	702.49876979	Eh
Virial Ratio	2.00438709
Dispersion correction	-0.009644775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.10314	3.21561	-0.88753
y	-2.35125	2.28245	-0.06880
z	-0.03697	0.03210	-0.00486
μ [Debye]			2.26273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.58069193	Eh
Final Single Point Energy	-705.5903367
Nuclear Repulsion	1052.55848007	Eh
Dispersion correction	-0.009644775	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License