ferimzone_E_CONF12_water

Title:	ferimzone_E_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401710
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ferimzone_E_CONF12_water
N	-0.248806	1.343602	0.556627
N	0.281499	0.172444	0.170659
N	1.953518	-1.188962	-0.507258
N	2.393542	1.105353	-0.054146
C	-2.436203	0.246129	0.674030
C	-2.919539	-0.184131	-0.567601
C	-1.503138	1.400537	0.787108
C	-2.841745	-0.394231	1.843736
C	-3.810742	-1.255850	-0.592977
C	-2.544464	0.506052	-1.846399
C	-3.729186	-1.457453	1.799195
C	-4.215737	-1.887778	0.572838
C	-2.090329	2.700562	1.222800
C	3.229399	-1.375594	-0.819198
C	3.673100	0.911636	-0.365410
C	1.601878	0.043548	-0.138608
C	4.144568	-0.331876	-0.759226
C	3.657979	-2.743472	-1.236403
C	4.595182	2.083395	-0.281370
H	-2.458540	-0.051642	2.797463
H	-4.193694	-1.598104	-1.547002
H	-1.520765	0.876496	-1.845420
H	-2.651339	-0.165649	-2.697157
H	-3.195181	1.364167	-2.028072
H	-4.035739	-1.946481	2.714335
H	-4.909893	-2.716659	0.522684
H	-2.862735	3.026537	0.522117
H	-2.575004	2.598660	2.196403
H	-1.331923	3.478628	1.291771
H	5.185115	-0.483429	-1.012479
H	-0.290966	-0.660867	0.092051
H	2.813334	-3.426015	-1.294702
H	4.150609	-2.714693	-2.208837
H	4.380662	-3.150324	-0.527292
H	5.403781	1.887609	0.424152
H	5.060135	2.277477	-1.248844
H	4.070529	2.981558	0.035715

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	N2	1.342314
N1	C7	1.276602
N2	C16	1.362226
N2	H31	1.014053
N3	C16	1.333655
N3	C14	1.326654
N4	C16	1.327138
N4	C15	1.331045
C5	C7	1.488642
C5	C8	1.393821
C5	C6	1.400137
C6	C9	1.394083
C6	C10	1.500786
C7	C13	1.491538
C8	H20	1.083424
C8	C11	1.385632
C9	H21	1.083491
C9	C12	1.386535
C10	H22	1.088664
C10	H24	1.092153
C10	H23	1.089217
C11	C12	1.387755
C11	H25	1.081945
C12	H26	1.082318
C13	H29	1.088726
C13	H28	1.092335
C13	H27	1.092624
C14	C17	1.389416
C14	C18	1.492927
C15	C19	1.493425
C15	C17	1.386973
C17	H30	1.081593
C18	H33	1.090477
C18	H32	1.087515
C18	H34	1.091163
C19	H37	1.087428
C19	H36	1.090805
C19	H35	1.090837

Solvation input


CPCM Dielectric	-0.02806723Eh
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	-801.51190237	Eh
Nuclear Repulsion	1353.57370014	Eh
Electronic Energy	-2155.08560251	Eh
One Electron Energy	-3773.01334560	Eh
Two Electron Energy	1617.92774309	Eh
Potential Energy	-1599.44601173	Eh
Kinetic Energy	797.93410936	Eh
Virial Ratio	2.00448382
Dispersion correction	-0.014870177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.99371	-1.19333	-0.19962
y	1.43628	-2.18555	-0.74927
z	-3.70898	3.31870	-0.39028
μ [Debye]			2.20651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.51190237	Eh
Final Single Point Energy	-801.52677255
CPCM Dielectric	-0.02806723	Eh
Nuclear Repulsion	1353.57370014	Eh
Dispersion correction	-0.014870177	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License