/YGG YGG-H_tc_003_OptFreq

Title:	/YGG YGG-H_tc_003_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303902
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H18N3O5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/YGG YGG-H_tc_003_OptFreq
N	0.005081	2.920249	-2.092954
H	0.421183	3.147153	-2.984104
C	-0.553549	4.008201	-1.307452
C	0.349518	4.631371	-0.230953
H	-0.825604	4.817199	-1.982302
H	-1.477295	3.699186	-0.817003
O	0.056759	5.691234	0.233631
C	0.025414	1.618739	-1.782977
C	-0.594449	1.195869	-0.435725
O	0.540919	0.780053	-2.522051
N	0.051073	-0.033047	-0.021101
H	-1.662466	1.018719	-0.565837
H	-0.467739	1.961180	0.326917
H	-0.408205	-0.896872	-0.254634
C	1.400192	-0.009443	-0.040070
C	2.119959	-1.304026	-0.412199
O	2.053372	1.017331	0.040933
H	1.431095	-2.138140	-0.546936
O	1.426398	3.951189	0.184327
H	1.537199	3.083557	-0.225047
N	2.640293	-0.961749	-1.789637
H	3.069061	-1.780559	-2.223347
H	1.878198	-0.551683	-2.360278
H	3.355179	-0.238030	-1.690496
C	3.285514	-1.682861	0.496769
H	2.865861	-2.055327	1.433749
H	3.849928	-0.778128	0.732484
C	4.169335	-2.713731	-0.165093
C	5.425941	-2.367930	-0.652668
C	3.721835	-4.024380	-0.356127
C	6.221137	-3.295725	-1.314687
H	5.810014	-1.364594	-0.494385
C	4.499804	-4.958244	-1.014499
H	2.756608	-4.330457	0.036620
C	5.758638	-4.595708	-1.498433
H	7.204132	-3.010438	-1.673933
H	4.161411	-5.977705	-1.150092
O	6.474202	-5.553127	-2.129956
H	7.339750	-5.221218	-2.382451

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.453520
N1	C8	1.338069
N1	H2	1.009344
C3	C4	1.537114
C3	H6	1.090567
C3	H5	1.088078
C4	O19	1.339692
C4	O7	1.193673
C8	C9	1.542121
C8	O10	1.231004
C9	N11	1.448740
C9	H12	1.090400
C9	H13	1.087832
N11	C15	1.349459
N11	H14	1.005817
C15	C16	1.527249
C15	O17	1.219619
C16	C25	1.525863
C16	N21	1.511700
C16	H18	1.090153
O19	H20	0.965738
N21	H23	1.036617
N21	H24	1.022086
N21	H22	1.020978
C25	C28	1.510594
C25	H26	1.092141
C25	H27	1.092093
C28	C30	1.398053
C28	C29	1.391534
C29	C31	1.389752
C29	H32	1.085932
C30	C33	1.382314
C30	H34	1.086092
C31	C35	1.391986
C31	H36	1.084770
C33	C35	1.396527
C33	H37	1.082680
C35	O38	1.351852
O38	H39	0.960776

Total SCF energy

	Value	Units
Total Energy	-1047.12142149	Eh
Nuclear Repulsion	1691.36609848	Eh
Electronic Energy	-2738.48751997	Eh
One Electron Energy	-4765.88875460	Eh
Two Electron Energy	2027.40123463	Eh
Potential Energy	-2089.08895372	Eh
Kinetic Energy	1041.96753223	Eh
Virial Ratio	2.00494631
Dispersion correction	-0.083897147	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36925	-0.17393	-0.54318
y	-6.90138	4.64828	-2.25311
z	-1.91908	0.12273	-1.79635
μ [Debye]			7.45332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12142149	Eh
Final Single Point Energy	-1047.21160932
Nuclear Repulsion	1691.36609848	Eh
Zero point vibrational energy	0.3245135	Eh
Dispersion correction	-0.083897147	Eh


Total enthalpy	-1046.86342406	Eh
Final Gibbs free energy	-1046.92693717	Eh

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