BTU_MeCN_hess

Title:	BTU_MeCN_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292216
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C9H16N2O
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

28
BTU_MeCN_hess
O	-0.183602	-2.313952	-0.539468
C	-0.086545	-1.104343	-0.340119
N	1.123722	-0.515390	-0.121663
C	1.466894	0.860452	-0.486953
C	2.942172	0.778177	-0.866944
C	3.454281	-0.362487	0.004096
C	2.310662	-1.363708	-0.058423
N	-1.185006	-0.296325	-0.331812
C	-2.482549	-0.881998	-0.654819
C	-3.456852	0.252219	-0.374085
C	-2.814527	0.949826	0.818972
C	-1.329429	0.919899	0.471339
H	0.848878	1.218965	-1.311589
H	1.329672	1.545745	0.353545
H	3.048265	0.520213	-1.923022
H	3.460259	1.721892	-0.700105
H	4.392280	-0.790071	-0.348636
H	3.608690	-0.019330	1.029837
H	2.279618	-2.025189	0.808342
H	2.398920	-1.991349	-0.950872
H	-2.702786	-1.743355	-0.016292
H	-2.515637	-1.222738	-1.690638
H	-3.512286	0.931815	-1.227673
H	-4.463296	-0.112511	-0.171805
H	-3.176851	1.964578	0.980253
H	-3.002146	0.379580	1.731664
H	-1.055244	1.812573	-0.096347
H	-0.697559	0.886611	1.360517

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C2	1.229762
C2	N8	1.363664
C2	N3	1.363574
N3	C4	1.464290
N3	C7	1.460298
C4	C5	1.525650
C4	H14	1.093112
C4	H13	1.091100
C5	C6	1.523837
C5	H15	1.092292
C5	H16	1.089425
C6	C7	1.521255
C6	H18	1.092586
C6	H17	1.089537
C7	H20	1.094618
C7	H19	1.090781
N8	C12	1.464620
N8	C9	1.459782
C9	C10	1.521357
C9	H21	1.094604
C9	H22	1.090926
C10	C11	1.524015
C10	H23	1.092491
C10	H24	1.089438
C11	C12	1.525536
C11	H26	1.092423
C11	H25	1.089501
C12	H27	1.092846
C12	H28	1.091332

Solvation input


CPCM Dielectric	-0.01567369Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
O	1.8240
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-536.24115641	Eh
Nuclear Repulsion	760.95450006	Eh
Electronic Energy	-1297.19565647	Eh
One Electron Energy	-2237.81152019	Eh
Two Electron Energy	940.61586371	Eh
Potential Energy	-1068.33624178	Eh
Kinetic Energy	532.09508536	Eh
Virial Ratio	2.00779197
Dispersion correction	-0.016910842	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53600	-0.36942	0.16658
y	6.84462	-4.76796	2.07666
z	1.08210	-0.74590	0.33621
μ [Debye]			5.36392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-536.24115641	Eh
Final Single Point Energy	-536.19943317
CPCM Dielectric	-0.01567369	Eh
Nuclear Repulsion	760.95450006	Eh
Zero point vibrational energy	0.25785636	Eh
Dispersion correction	-0.016910842	Eh


Total enthalpy	-535.92975297	Eh
Final Gibbs free energy	-535.97782994	Eh

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