/YGG YGG-H_cc_037_OptFreq

Title:	/YGG YGG-H_cc_037_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304119
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_037_OptFreq
N	-1.894667	-2.984679	-1.503451
H	-1.921552	-3.687279	-2.227028
C	-2.465059	-3.331710	-0.224448
C	-1.437803	-3.949661	0.718832
H	-2.899668	-2.462495	0.274618
H	-3.283293	-4.034981	-0.372767
O	-0.244177	-3.887297	0.557804
C	-0.971140	-2.023093	-1.713373
C	-0.813373	-0.960285	-0.615988
O	-0.295319	-1.992785	-2.733467
N	0.145707	0.059386	-0.968977
H	-0.535517	-1.451012	0.317218
H	-1.775452	-0.475547	-0.446547
H	-0.209898	0.950326	-1.281500
C	1.400758	-0.196577	-1.400677
C	2.024321	-1.564052	-1.095687
O	2.080596	0.600351	-2.018205
H	1.327869	-2.309591	-0.722069
O	-2.031467	-4.534429	1.755094
H	-1.355675	-4.890218	2.348873
N	2.475025	-2.037885	-2.444160
H	3.114199	-2.830014	-2.344806
H	1.638910	-2.281743	-2.989634
H	2.952548	-1.254464	-2.901624
C	3.232254	-1.454073	-0.162072
H	2.854913	-1.213363	0.834393
H	3.856032	-0.618191	-0.483802
C	4.021923	-2.742237	-0.156942
C	5.301966	-2.794822	-0.700190
C	3.462607	-3.923996	0.340757
C	6.016974	-3.986245	-0.744664
H	5.763943	-1.888984	-1.080232
C	4.161138	-5.116031	0.300762
H	2.466597	-3.913721	0.772810
C	5.447107	-5.151441	-0.242146
H	7.018514	-4.003598	-1.161204
H	3.735363	-6.030562	0.694038
O	6.081164	-6.347700	-0.249904
H	6.967411	-6.257672	-0.609433

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	1.442784
N1	C8	1.349673
N1	H2	1.008927
C3	C4	1.525416
C3	H5	1.092468
C3	H6	1.089080
C4	O19	1.329748
C4	O7	1.206052
C8	C9	1.535808
C8	O10	1.224028
C9	N11	1.443664
C9	H13	1.090540
C9	H12	1.090363
N11	C15	1.351679
N11	H14	1.008910
C15	C16	1.533570
C15	O17	1.215983
C16	C25	1.530632
C16	N21	1.498676
C16	H18	1.086492
O19	H20	0.967396
N21	H23	1.027666
N21	H24	1.025207
N21	H22	1.022684
C25	C28	1.510950
C25	H26	1.092369
C25	H27	1.091471
C28	C30	1.398961
C28	C29	1.391544
C29	C31	1.390217
C29	H32	1.085540
C30	C33	1.382206
C30	H34	1.085731
C31	C35	1.391026
C31	H36	1.084845
C33	C35	1.396323
C33	H37	1.082736
C35	O38	1.353929
O38	H39	0.960625

Total SCF energy

	Value	Units
Total Energy	-1047.14683467	Eh
Nuclear Repulsion	1756.94750365	Eh
Electronic Energy	-2804.09433832	Eh
One Electron Energy	-4897.40651441	Eh
Two Electron Energy	2093.31217609	Eh
Potential Energy	-2090.06420002	Eh
Kinetic Energy	1042.91736535	Eh
Virial Ratio	2.00405542
Dispersion correction	-0.084757783	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.31995	-1.62554	-1.30559
y	1.29504	-1.52035	-0.22531
z	0.24575	-0.48826	-0.24252
μ [Debye]			3.42356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14683467	Eh
Final Single Point Energy	-1047.23353306
Nuclear Repulsion	1756.94750365	Eh
Zero point vibrational energy	0.32513637	Eh
Dispersion correction	-0.084757783	Eh


Total enthalpy	-1046.88579173	Eh
Final Gibbs free energy	-1046.95330052	Eh

Report data

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