/AAA AAA-H_cc_047_OptFreq

Title:	/AAA AAA-H_cc_047_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304282
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C9H18N3O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
/AAA AAA-H_cc_047_OptFreq
N	3.132946	-0.019017	1.306582
H	2.173356	-0.341144	1.689087
C	3.207692	-0.230232	-0.182845
H	4.208038	0.072871	-0.488836
C	3.000335	-1.710193	-0.489073
C	2.284249	0.626295	-1.072374
H	2.010331	-2.048307	-0.181982
H	3.112750	-1.859467	-1.561419
H	3.750935	-2.318126	0.020246
O	2.675070	0.784926	-2.206293
N	1.077150	1.129511	-0.674190
H	0.633737	1.648675	-1.418542
C	0.380349	1.097685	0.604725
H	1.048194	1.423534	1.403456
C	-0.767910	2.103106	0.595713
C	0.023990	-0.344003	1.005263
H	-0.352883	3.111287	0.593241
H	-1.403290	2.004399	-0.283694
H	-1.385262	1.982596	1.484878
O	0.752439	-0.886814	1.855852
H	3.850953	-0.587283	1.754520
H	3.309373	0.949526	1.564949
N	-0.958977	-1.036532	0.436992
H	-1.088793	-1.954235	0.841170
C	-1.933442	-0.629310	-0.560556
H	-1.473507	0.077869	-1.249622
C	-2.391863	-1.855586	-1.351308
C	-3.130356	0.044125	0.108925
H	-2.859041	-2.586570	-0.687196
H	-3.120411	-1.562132	-2.104602
H	-1.540049	-2.320815	-1.847377
O	-3.331421	0.059066	1.290250
O	-3.925465	0.610364	-0.808383
H	-4.692134	0.988725	-0.355888

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	1.506184
N1	H2	1.082076
N1	H21	1.019367
N1	H22	1.017819
C3	C6	1.541962
C3	C5	1.525469
C3	H4	1.089125
C5	H9	1.091966
C5	H7	1.090291
C5	H8	1.088506
C6	N11	1.367064
C6	O10	1.209825
N11	C13	1.456766
N11	H12	1.010053
C13	C16	1.538144
C13	C15	1.526254
C13	H14	1.090947
C15	H17	1.090267
C15	H18	1.089407
C15	H19	1.089156
C16	N23	1.329945
C16	O20	1.244501
N23	C25	1.452761
N23	H24	1.011133
C25	C27	1.529442
C25	C28	1.527849
C25	H26	1.089245
C27	H29	1.092537
C27	H31	1.090004
C27	H30	1.088278
C28	O33	1.339507
C28	O32	1.198407
O33	H34	0.967311

Total SCF energy

	Value	Units
Total Energy	-819.33283933	Eh
Nuclear Repulsion	1231.81335818	Eh
Electronic Energy	-2051.14619751	Eh
One Electron Energy	-3544.48849928	Eh
Two Electron Energy	1493.34230178	Eh
Potential Energy	-1634.54971947	Eh
Kinetic Energy	815.21688014	Eh
Virial Ratio	2.00504891
Dispersion correction	-0.064664568	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.86448	-3.87696	1.98752
y	-2.81130	2.89818	0.08687
z	-0.77842	1.72131	0.94290
μ [Debye]			5.59591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33283933	Eh
Final Single Point Energy	-819.4007378
Nuclear Repulsion	1231.81335818	Eh
Zero point vibrational energy	0.29362675	Eh
Dispersion correction	-0.064664568	Eh


Total enthalpy	-819.08803397	Eh
Final Gibbs free energy	-819.14578475	Eh

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