/YGG YGG-H_cc_033_OptFreq

Title:	/YGG YGG-H_cc_033_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304123
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_cc_033_OptFreq
N	-1.362896	-0.242359	-2.573810
H	-2.123640	-0.195265	-3.234705
C	-0.030272	-0.048618	-3.102419
C	0.720925	-1.338632	-3.395991
H	-0.129372	0.478050	-4.053561
H	0.592507	0.568058	-2.460975
O	1.848913	-1.573118	-3.012741
C	-1.754740	-0.832011	-1.398026
C	-0.735564	-1.086626	-0.277301
O	-2.902911	-1.159862	-1.214857
N	0.245065	-0.033032	-0.086264
H	-0.236163	-2.031952	-0.487541
H	-1.334320	-1.231908	0.621216
H	-0.103345	0.914088	-0.034049
C	1.584068	-0.112189	-0.161221
C	2.251581	-1.491091	-0.095972
O	2.303000	0.873488	-0.244128
H	1.722910	-2.225115	-0.693398
O	0.009881	-2.185461	-4.126985
H	0.537129	-2.975189	-4.312117
N	3.573521	-1.263864	-0.754161
H	4.315679	-1.831337	-0.347232
H	3.476100	-1.415110	-1.761908
H	3.776949	-0.260545	-0.590211
C	2.426002	-1.996348	1.353186
H	2.572414	-3.077768	1.316071
H	1.483382	-1.824395	1.876852
C	3.582445	-1.352925	2.077179
C	4.797751	-2.024440	2.184082
C	3.484395	-0.070012	2.621500
C	5.894666	-1.437982	2.803667
H	4.889959	-3.041409	1.810981
C	4.564691	0.525311	3.243011
H	2.547467	0.472633	2.567307
C	5.779525	-0.156699	3.334605
H	6.828028	-1.983884	2.890092
H	4.488157	1.515813	3.673130
O	6.797801	0.479265	3.957133
H	7.574694	-0.084065	4.000784

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	1.446669
N1	C8	1.372479
N1	H2	1.008827
C3	C4	1.521387
C3	H5	1.091728
C3	H6	1.086091
C4	O19	1.325540
C4	O7	1.214175
C8	C9	1.536090
C8	O10	1.208029
C9	N11	1.451960
C9	H12	1.089607
C9	H13	1.089472
N11	C15	1.343433
N11	H14	1.010521
C15	C16	1.533363
C15	O17	1.222823
C16	C25	1.544593
C16	N21	1.494112
C16	H18	1.084067
O19	H20	0.967437
N21	H24	1.036779
N21	H23	1.023680
N21	H22	1.019027
C25	C28	1.508482
C25	H27	1.091937
C25	H26	1.091917
C28	C30	1.397056
C28	C29	1.392598
C29	C31	1.389619
C29	H32	1.087167
C30	C33	1.381204
C30	H34	1.084082
C31	C35	1.391704
C31	H36	1.084732
C33	C35	1.396191
C33	H37	1.082568
C35	O38	1.352360
O38	H39	0.960629

Total SCF energy

	Value	Units
Total Energy	-1047.12313766	Eh
Nuclear Repulsion	1727.24113203	Eh
Electronic Energy	-2774.36426969	Eh
One Electron Energy	-4837.48276116	Eh
Two Electron Energy	2063.11849147	Eh
Potential Energy	-2089.09681328	Eh
Kinetic Energy	1041.97367562	Eh
Virial Ratio	2.00494203
Dispersion correction	-0.085223569	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.35453	-2.74120	1.61333
y	-3.74565	2.34094	-1.40472
z	1.27302	-2.83054	-1.55752
μ [Debye]			6.72589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12313766	Eh
Final Single Point Energy	-1047.2133115
Nuclear Repulsion	1727.24113203	Eh
Zero point vibrational energy	0.32453928	Eh
Dispersion correction	-0.085223569	Eh


Total enthalpy	-1046.8651421	Eh
Final Gibbs free energy	-1046.92905929	Eh

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