7_TMU_gas_hess

Title:	7_TMU_gas_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292143
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H25N4O
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

40
7_TMU_gas_hess
C	-2.426387	-1.454759	1.284107
N	-1.985169	-0.841336	0.049409
C	-1.728106	-1.774644	-1.023570
C	-1.211629	0.305614	0.059255
N	-1.576736	1.426899	0.827859
C	-1.537301	1.417853	2.278654
C	-2.704084	2.150801	0.276938
O	0.224314	-0.057787	0.574612
C	1.269670	-0.094129	-0.176960
N	2.167067	-1.036773	0.099457
C	1.815803	-2.186256	0.921632
C	3.594445	-0.859251	-0.128973
N	1.458709	0.771343	-1.179036
C	2.189779	0.425237	-2.387850
C	0.979404	2.146619	-1.122578
H	-3.172493	-2.212359	1.049530
H	-1.619409	-1.942782	1.841265
H	-2.908966	-0.732358	1.934407
H	-0.898376	-2.464250	-0.821598
H	-2.615318	-2.379875	-1.205664
H	-1.507580	-1.240536	-1.948505
H	-1.072873	0.619305	-0.979610
H	-0.749066	0.769091	2.651551
H	-1.318348	2.427947	2.627477
H	-2.480113	1.114337	2.744701
H	-2.749729	3.140320	0.730751
H	-2.582305	2.290062	-0.798592
H	-3.666423	1.654997	0.443886
H	0.779290	-2.476061	0.780134
H	1.984042	-1.984801	1.980123
H	2.442611	-3.024614	0.624296
H	3.836733	0.180309	-0.327880
H	4.125806	-1.149622	0.776565
H	3.957664	-1.477433	-0.949847
H	3.177082	0.886717	-2.423690
H	2.293932	-0.651458	-2.489210
H	1.621574	0.783928	-3.246237
H	0.272124	2.342954	-1.929559
H	1.826199	2.823538	-1.242568
H	0.494263	2.363216	-0.174882

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.447564
C1	H17	1.095356
C1	H16	1.088879
C1	H18	1.085189
N2	C3	1.445140
N2	C4	1.383458
C3	H19	1.097634
C3	H21	1.090600
C3	H20	1.089315
C4	O8	1.568307
C4	N5	1.407599
C4	H22	1.094027
N5	C6	1.451359
N5	C7	1.448607
C6	H25	1.094631
C6	H24	1.090829
C6	H23	1.086857
C7	H28	1.095349
C7	H27	1.091324
C7	H26	1.089577
O8	C9	1.288002
C9	N13	1.337510
C9	N10	1.330528
N10	C12	1.456400
N10	C11	1.456252
C11	H30	1.090547
C11	H31	1.088182
C11	H29	1.085527
C12	H34	1.089913
C12	H33	1.089339
C12	H32	1.085796
N13	C15	1.457500
N13	C14	1.454470
C14	H35	1.090420
C14	H37	1.090112
C14	H36	1.086459
C15	H38	1.090876
C15	H39	1.090724
C15	H40	1.086464

Total SCF energy

	Value	Units
Total Energy	-688.67143423	Eh
Nuclear Repulsion	1206.89135077	Eh
Electronic Energy	-1895.56278499	Eh
One Electron Energy	-3313.77750893	Eh
Two Electron Energy	1418.21472393	Eh
Potential Energy	-1372.01646369	Eh
Kinetic Energy	683.34502947	Eh
Virial Ratio	2.00779461
Dispersion correction	-0.025946518	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23380	2.51619	1.28239
y	-0.76537	0.44320	-0.32217
z	-0.94772	0.27566	-0.67206
μ [Debye]			3.77008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-688.67143423	Eh
Final Single Point Energy	-688.61057531
Nuclear Repulsion	1206.89135077	Eh
Zero point vibrational energy	0.37456066	Eh
Dispersion correction	-0.025946518	Eh


Total enthalpy	-688.21548927	Eh
Final Gibbs free energy	-688.28055417	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License