PMDETA-1e

Title:	PMDETA-1e
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/315261
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C9H23N3
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

35
PMDETA-1e
C	-3.798884	-0.200536	-0.937330
N	-2.801121	0.160907	0.039771
C	-2.666254	1.594923	0.133454
C	-1.541561	-0.507475	-0.217606
C	-0.563690	-0.425428	0.949378
N	0.598926	-1.253041	0.689878
C	0.404003	-2.622663	1.093443
C	1.862707	-0.740491	1.161129
C	2.201271	0.664809	0.667533
N	1.832253	0.917775	-0.704715
C	2.054986	2.295198	-1.064036
C	2.443502	0.007529	-1.641436
H	-4.755627	0.259240	-0.683525
H	-3.946085	-1.281588	-0.940983
H	-3.544774	0.105509	-1.965595
H	-2.275725	2.059989	-0.787254
H	-2.002481	1.873746	0.951631
H	-3.637631	2.044060	0.345826
H	-1.763046	-1.559597	-0.417521
H	-1.028871	-0.119430	-1.113085
H	-0.244102	0.607790	1.073037
H	-1.076250	-0.707538	1.881937
H	1.224841	-3.244818	0.730871
H	0.342491	-2.753621	2.186183
H	-0.515290	-3.022170	0.664321
H	2.637077	-1.435778	0.822412
H	1.942584	-0.727827	2.263576
H	1.692341	1.407458	1.289302
H	3.281316	0.819933	0.850267
H	1.502635	2.952272	-0.389691
H	3.114350	2.600023	-1.032365
H	1.688280	2.480881	-2.074650
H	2.125559	-1.013447	-1.436527
H	3.545717	0.043097	-1.634327
H	2.113815	0.249924	-2.652570

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

MOLECULAR INFO


Multiplicity	2
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.442532
C1	H15	1.102526
C1	H13	1.091406
C1	H14	1.091034
N2	C4	1.448954
N2	C3	1.443388
C3	H16	1.102952
C3	H18	1.091054
C3	H17	1.089840
C4	C5	1.524734
C4	H20	1.102412
C4	H19	1.093610
C5	N6	1.450503
C5	H22	1.100895
C5	H21	1.088562
N6	C8	1.442889
N6	C7	1.441084
C7	H24	1.102277
C7	H23	1.091930
C7	H25	1.090345
C8	C9	1.527459
C8	H27	1.105409
C8	H26	1.094441
C9	N10	1.443340
C9	H29	1.106324
C9	H28	1.094136
N10	C12	1.442089
N10	C11	1.440839
C11	H31	1.102803
C11	H30	1.091595
C11	H32	1.091005
C12	H34	1.102812
C12	H35	1.090798
C12	H33	1.088792

Total SCF energy

	Value	Units
Total Energy	-519.15664865	Eh
Nuclear Repulsion	806.40699743	Eh
Electronic Energy	-1325.56364607	Eh
One Electron Energy	-2286.97568537	Eh
Two Electron Energy	961.41203930	Eh
Potential Energy	-1036.96147239	Eh
Kinetic Energy	517.80482375	Eh
Virial Ratio	2.00261068
MP2 Energy	-520.29579768	Eh
Dispersion correction	-0.019349822	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.39305	0.77641	1.16946
y	1.53587	-3.00968	-1.47382
z	-1.94069	3.04243	1.10174
μ [Debye]			5.54183

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-519.15664865	Eh
Final Single Point Energy	-520.3151475
Nuclear Repulsion	806.40699743	Eh
<S^2>	0.76	(expected value: 0.75)
MP2 Energy	-520.29579768	Eh
Dispersion correction	-0.019349822	Eh

Report data

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