/YGG YGG-H_cc_006_OptFreq

Title:	/YGG YGG-H_cc_006_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304150
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_006_OptFreq
N	-1.531180	-1.732746	-2.653455
H	-1.537177	-1.478116	-3.628510
C	-2.151723	-2.981878	-2.293323
C	-1.179464	-4.122994	-2.030357
H	-2.762891	-2.882803	-1.390778
H	-2.831317	-3.284848	-3.087683
O	-0.124933	-4.019709	-1.437774
C	-1.088502	-0.742552	-1.828128
C	-0.999341	-1.053663	-0.328489
O	-0.763921	0.346376	-2.242135
N	-0.063606	-0.167253	0.345230
H	-0.785916	-2.103031	-0.151809
H	-1.982461	-0.872944	0.112676
H	-0.437853	0.769058	0.439733
C	1.290669	-0.042089	0.111593
C	2.244368	-1.249933	0.056312
O	1.839421	1.031600	0.129680
H	2.831702	-1.144417	0.971025
O	-1.645210	-5.278399	-2.474738
H	-1.029405	-5.987798	-2.241061
N	1.593049	-2.601809	0.159500
H	2.313206	-3.313987	0.278989
H	0.973727	-2.651552	0.967258
H	1.046164	-2.877591	-0.678136
C	3.189190	-1.223930	-1.148461
H	3.981629	-1.959467	-0.978761
H	3.660717	-0.241995	-1.136343
C	2.506645	-1.480444	-2.469208
C	2.397919	-2.772038	-2.986603
C	1.977478	-0.425523	-3.208146
C	1.753107	-3.016196	-4.187414
H	2.850294	-3.608559	-2.460427
C	1.336613	-0.652270	-4.415005
H	2.052829	0.588294	-2.833195
C	1.212045	-1.950269	-4.900931
H	1.681210	-4.016260	-4.596549
H	0.920306	0.182344	-4.968711
O	0.556143	-2.239955	-6.057565
H	0.376721	-1.433390	-6.547962

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	1.440521
N1	C8	1.362943
N1	H2	1.007772
C3	C4	1.522033
C3	H5	1.094500
C3	H6	1.088415
C4	O19	1.322632
C4	O7	1.214026
C8	C9	1.534163
C8	O10	1.209346
C9	N11	1.454380
C9	H13	1.092617
C9	H12	1.085329
N11	C15	1.379968
N11	H14	1.012754
C15	C16	1.539963
C15	O17	1.205929
C16	C25	1.531288
C16	N21	1.504139
C16	H18	1.092151
O19	H20	0.968023
N21	H24	1.037677
N21	H22	1.019854
N21	H23	1.019072
C25	C28	1.508655
C25	H26	1.094428
C25	H27	1.089349
C28	C29	1.395612
C28	C30	1.392446
C29	C31	1.384681
C29	H32	1.086863
C30	C33	1.385146
C30	H34	1.083555
C31	C35	1.392140
C31	H36	1.082907
C33	C35	1.391561
C33	H37	1.084658
C35	O38	1.360855
O38	H39	0.960848

Total SCF energy

	Value	Units
Total Energy	-1047.10700596	Eh
Nuclear Repulsion	1881.79843128	Eh
Electronic Energy	-2928.90543724	Eh
One Electron Energy	-5146.91308631	Eh
Two Electron Energy	2218.00764908	Eh
Potential Energy	-2089.09398739	Eh
Kinetic Energy	1041.98698143	Eh
Virial Ratio	2.00491371
Dispersion correction	-0.089483159	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.49891	-2.14824	-0.64932
y	-4.27874	1.51300	-2.76575
z	4.88858	-2.81487	2.07371
μ [Debye]			8.94021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10700596	Eh
Final Single Point Energy	-1047.20356792
Nuclear Repulsion	1881.79843128	Eh
Zero point vibrational energy	0.32475863	Eh
Dispersion correction	-0.089483159	Eh


Total enthalpy	-1046.85498381	Eh
Final Gibbs free energy	-1046.91813267	Eh

Report data

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