/YGG YGG-H_cc_125_OptFreq

Title:	/YGG YGG-H_cc_125_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304035
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_125_OptFreq
N	-3.260485	-1.557638	-0.680313
H	-4.183926	-1.185904	-0.843326
C	-3.152050	-2.878615	-0.081676
C	-2.124090	-3.752767	-0.804810
H	-2.877983	-2.843904	0.973795
H	-4.127757	-3.361811	-0.152489
O	-1.104029	-4.135168	-0.285941
C	-2.287281	-0.593669	-0.588387
C	-0.906147	-1.114258	-0.207833
O	-2.486743	0.572583	-0.825215
N	-0.013049	-0.011182	0.022953
H	-0.575988	-1.723054	-1.053356
H	-1.012740	-1.751536	0.673365
H	-0.437611	0.906328	-0.062693
C	1.340807	-0.012079	-0.040989
C	2.179542	-1.309596	-0.072097
O	1.998813	1.002260	-0.079182
H	2.980969	-1.131126	0.644312
O	-2.398788	-4.058870	-2.071567
H	-3.177745	-3.586913	-2.390105
N	1.502483	-2.587261	0.392066
H	2.212198	-3.303673	0.548018
H	0.994612	-2.464023	1.266578
H	0.845397	-2.967531	-0.302163
C	2.758716	-1.539201	-1.475660
H	3.503818	-2.338494	-1.430747
H	3.284527	-0.622038	-1.740212
C	1.673708	-1.870558	-2.468395
C	0.895895	-0.861016	-3.042392
C	1.365341	-3.195421	-2.766499
C	-0.186306	-1.168078	-3.848163
H	1.137266	0.179464	-2.853243
C	0.290138	-3.518023	-3.582275
H	1.981610	-3.999397	-2.373403
C	-0.499281	-2.502440	-4.108670
H	-0.792787	-0.388059	-4.291384
H	0.056597	-4.555767	-3.790448
O	-1.597208	-2.751490	-4.869146
H	-1.628075	-3.681501	-5.108950

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	1.454340
N1	C8	1.372885
N1	H2	1.008713
C3	C4	1.530936
C3	H6	1.091099
C3	H5	1.091025
C4	O19	1.331853
C4	O7	1.206640
C8	C9	1.524259
C8	O10	1.206655
C9	N11	1.437937
C9	H12	1.092953
C9	H13	1.092701
N11	C15	1.355365
N11	H14	1.014600
C15	C16	1.545314
C15	O17	1.209675
C16	C25	1.535627
C16	N21	1.518645
C16	H18	1.089669
O19	H20	0.964875
N21	H24	1.028747
N21	H22	1.020423
N21	H23	1.018770
C25	C28	1.507502
C25	H26	1.093647
C25	H27	1.089795
C28	C29	1.397727
C28	C30	1.392558
C29	C31	1.383732
C29	H32	1.084729
C30	C33	1.387669
C30	H34	1.086595
C31	C35	1.395113
C31	H36	1.082910
C33	C35	1.389850
C33	H37	1.083877
C35	O38	1.358600
O38	H39	0.960926

Total SCF energy

	Value	Units
Total Energy	-1047.09945576	Eh
Nuclear Repulsion	1871.07560823	Eh
Electronic Energy	-2918.17506399	Eh
One Electron Energy	-5124.59098242	Eh
Two Electron Energy	2206.41591842	Eh
Potential Energy	-2089.07312666	Eh
Kinetic Energy	1041.97367090	Eh
Virial Ratio	2.00491930
Dispersion correction	-0.091378171	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.92291	-3.93031	-0.00740
y	-5.67831	2.86738	-2.81093
z	3.81289	-1.90842	1.90447
μ [Debye]			8.63029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.09945576	Eh
Final Single Point Energy	-1047.19643165
Nuclear Repulsion	1871.07560823	Eh
Zero point vibrational energy	0.32472023	Eh
Dispersion correction	-0.091378171	Eh


Total enthalpy	-1046.84873373	Eh
Final Gibbs free energy	-1046.9118723	Eh

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