TMETN_neut_C004_OptFreq

Title:	TMETN_neut_C004_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313854
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C5H9N3O9
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

26
TMETN_neut_C004_OptFreq
C	2.193005	1.543114	-0.073389
C	1.614388	0.121763	-0.064207
C	2.019979	-0.659773	-1.313152
C	2.043679	-0.569322	1.236175
C	0.080464	0.165799	-0.037910
O	1.536728	2.377741	-1.046502
O	3.453320	-0.707010	-1.356190
O	3.458047	-0.531856	1.474745
N	2.214961	2.586473	-2.251126
N	3.971620	-1.239211	-2.534671
N	4.163867	-1.702614	1.163333
O	1.597568	3.275992	-3.001296
O	3.289580	2.074926	-2.393865
O	5.161236	-1.267640	-2.544776
O	3.185408	-1.596105	-3.368310
O	5.335920	-1.572230	1.303901
O	3.535505	-2.666324	0.822429
H	3.266377	1.543406	-0.241569
H	1.975975	2.037264	0.874746
H	1.623364	-1.676092	-1.278907
H	1.643912	-0.168897	-2.210775
H	1.690986	-1.598155	1.260967
H	1.623041	-0.032246	2.088038
H	-0.272543	0.744724	0.817897
H	-0.311753	0.631822	-0.940791
H	-0.332839	-0.842143	0.038003

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.534640
C1	O6	1.440226
C1	H19	1.090984
C1	H18	1.086468
C2	C5	1.534781
C2	C4	1.533911
C2	C3	1.528125
C3	O7	1.434765
C3	H20	1.091504
C3	H21	1.090006
C4	O8	1.434837
C4	H23	1.091356
C4	H22	1.087890
C5	H26	1.092030
C5	H24	1.091867
C5	H25	1.089131
O6	N9	1.398102
O7	N10	1.393087
O8	N11	1.402082
N9	O13	1.198691
N9	O12	1.191371
N10	O15	1.200190
N10	O14	1.189999
N11	O17	1.199913
N11	O16	1.187631

Total SCF energy

	Value	Units
Total Energy	-1037.43531341	Eh
Nuclear Repulsion	1425.52343797	Eh
Electronic Energy	-2462.95875138	Eh
One Electron Energy	-4251.69315147	Eh
Two Electron Energy	1788.73440009	Eh
Potential Energy	-2071.13926857	Eh
Kinetic Energy	1033.70395516	Eh
Virial Ratio	2.00360970
Dispersion correction	-0.047601287	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.19260	12.20207	-1.99053
y	0.82174	-0.62359	0.19815
z	7.45793	-5.92173	1.53620
μ [Debye]			6.41088

Quadrupole moment

	NUC	ELEC	TOTAL
xx	918.33464	-993.77019	-0.56761
yy	.68148	-0.46196	1400.42700
zz	-1478.81572	-0.02772	-0.57661
xy	-0.81655	1276.80309	-1352.16441
xz	0.82	0.45	-0.34
yz	-604.85212	610.70282	2


1/3 trace	466.427593
Anisotropy	2729.076149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1037.43531341	Eh
Final Single Point Energy	-1037.48514268
Nuclear Repulsion	1425.52343797	Eh
Zero point vibrational energy	0.18543099	Eh
Dispersion correction	-0.047601287	Eh


Total enthalpy	-1037.28114291	Eh
Final Gibbs free energy	-1037.33948786	Eh

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