/YGG YGG-H_tc_040_OptFreq

Title:	/YGG YGG-H_tc_040_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303865
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_040_OptFreq
N	-0.634847	1.953990	3.163645
H	-0.287492	1.970644	4.116463
C	-1.590377	2.991828	2.850742
C	-1.782463	3.835180	4.111487
H	-1.234987	3.642733	2.045524
H	-2.561064	2.579451	2.556508
O	-1.202166	3.599686	5.129774
C	-0.158092	1.025253	2.333530
C	-0.700259	1.038342	0.891193
O	0.673274	0.189772	2.695381
N	-0.101440	-0.043343	0.146140
H	-0.464671	1.995678	0.425454
H	-1.784304	0.921557	0.893781
H	-0.543246	-0.947065	0.208078
C	1.247844	-0.016407	0.064585
C	2.038431	-1.326031	0.251569
O	1.899864	1.009627	0.009209
H	2.712455	-1.449625	-0.595429
O	-2.641468	4.853745	4.007342
H	-3.027677	4.920969	3.128101
N	2.889257	-0.941429	1.442071
H	3.496652	-1.695946	1.754180
H	3.436534	-0.114319	1.192311
H	2.234316	-0.647140	2.193195
C	1.289438	-2.611442	0.581438
H	0.772980	-2.482470	1.536678
H	2.027928	-3.408473	0.722414
C	0.289252	-3.008806	-0.480810
C	-1.019455	-3.330157	-0.119258
C	0.634092	-3.063900	-1.828657
C	-1.962985	-3.683374	-1.068968
H	-1.306237	-3.316781	0.928211
C	-0.299352	-3.414785	-2.791484
H	1.646317	-2.841046	-2.149765
C	-1.605342	-3.723086	-2.414715
H	-2.976373	-3.939104	-0.786616
H	-0.011821	-3.452690	-3.836775
O	-2.566395	-4.067837	-3.302547
H	-2.211393	-4.089399	-4.194869

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	1.445010
N1	C8	1.333769
N1	H2	1.014295
C3	C4	1.528927
C3	H6	1.094925
C3	H5	1.094694
C4	O19	1.336492
C4	O7	1.195454
C8	C9	1.540926
C8	O10	1.232937
C9	N11	1.443513
C9	H12	1.090370
C9	H13	1.090321
N11	C15	1.352015
N11	H14	1.007840
C15	C16	1.541138
C15	O17	1.216940
C16	C25	1.523839
C16	N21	1.512983
C16	H18	1.089490
O19	H20	0.962674
N21	H24	1.039106
N21	H23	1.022743
N21	H22	1.017662
C25	C28	1.512164
C25	H27	1.095673
C25	H26	1.093547
C28	C29	1.395242
C28	C30	1.392351
C29	C31	1.384543
C29	H32	1.086100
C30	C33	1.386172
C30	H34	1.085069
C31	C35	1.393026
C31	H36	1.082624
C33	C35	1.393777
C33	H37	1.084778
C35	O38	1.353042
O38	H39	0.960588

Total SCF energy

	Value	Units
Total Energy	-1047.12232116	Eh
Nuclear Repulsion	1691.16431471	Eh
Electronic Energy	-2738.28663587	Eh
One Electron Energy	-4766.46981652	Eh
Two Electron Energy	2028.18318065	Eh
Potential Energy	-2089.09412791	Eh
Kinetic Energy	1041.97180675	Eh
Virial Ratio	2.00494305
Dispersion correction	-0.083159752	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.16307	-2.53328	1.62979
y	-6.16471	5.39148	-0.77324
z	-4.20243	3.18206	-1.02036
μ [Debye]			5.26788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12232116	Eh
Final Single Point Energy	-1047.21117435
Nuclear Repulsion	1691.16431471	Eh
Zero point vibrational energy	0.32402305	Eh
Dispersion correction	-0.083159752	Eh


Total enthalpy	-1046.86371788	Eh
Final Gibbs free energy	-1046.92761767	Eh

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