DIPy+2e

Title:	DIPy+2e
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/315287
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H17N3
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

30
DIPy+2e
C	-2.851091	1.117536	0.627510
N	-1.409378	0.870186	0.768303
C	-0.733214	1.794917	1.690400
C	-0.795103	-0.104587	0.142357
N	-1.318550	-1.230228	-0.280520
C	-0.791753	-1.987005	-1.426082
C	-2.510904	-1.829457	0.334097
N	0.612781	0.080771	-0.108986
C	1.496170	-0.811854	0.398526
C	2.839744	-0.649361	0.176183
C	3.278488	0.430284	-0.585209
C	2.351471	1.331843	-1.101266
C	1.017269	1.142695	-0.846031
H	-2.990602	2.194738	0.553879
H	-3.405334	0.759520	1.493258
H	-3.240673	0.666266	-0.279416
H	-1.311813	1.836437	2.612087
H	0.269765	1.466543	1.944297
H	-0.697440	2.796259	1.263660
H	-0.350584	-2.924902	-1.091492
H	-0.061886	-1.421014	-1.996906
H	-1.623005	-2.217912	-2.090697
H	-3.402043	-1.654213	-0.265700
H	-2.343171	-2.903792	0.389964
H	-2.659937	-1.460785	1.344141
H	1.094800	-1.626230	0.986534
H	3.534994	-1.361748	0.598064
H	4.335492	0.568784	-0.774475
H	2.659638	2.176464	-1.701654
H	0.248722	1.802801	-1.224745

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	N2	1.469538
C1	H14	1.088691
C1	H15	1.088522
C1	H16	1.085326
N2	C3	1.470574
N2	C4	1.311230
C3	H19	1.089070
C3	H17	1.089040
C3	H18	1.085477
C4	N8	1.442105
C4	N5	1.311446
N5	C6	1.470557
N5	C7	1.469196
C6	H20	1.089142
C6	H22	1.089041
C6	H21	1.085768
C7	H24	1.088784
C7	H23	1.088391
C7	H25	1.085504
N8	C9	1.354520
N8	C13	1.354448
C9	C10	1.371507
C9	H26	1.081693
C10	C11	1.392066
C10	H27	1.081134
C11	C12	1.392295
C11	H28	1.082710
C12	C13	1.371502
C12	H29	1.081119
C13	H30	1.081586

Total SCF energy

	Value	Units
Total Energy	-553.73933473	Eh
Nuclear Repulsion	851.60672420	Eh
Electronic Energy	-1405.34605893	Eh
One Electron Energy	-2439.23265094	Eh
Two Electron Energy	1033.88659201	Eh
Potential Energy	-1106.27867140	Eh
Kinetic Energy	552.53933667	Eh
Virial Ratio	2.00217179
MP2 Energy	-554.95883631	Eh
Dispersion correction	-0.020627662	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.33999	6.36960	-2.97038
y	-1.22377	0.83521	-0.38856
z	1.65402	-1.12447	0.52955
μ [Debye]			7.73249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-553.73933473	Eh
Final Single Point Energy	-554.97946397
Nuclear Repulsion	851.6067242	Eh
MP2 Energy	-554.95883631	Eh
Dispersion correction	-0.020627662	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License