TMETN_neut_C001_OptFreq

Title:	TMETN_neut_C001_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313857
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_C001_OptFreq
C	1.994516	1.384313	0.117943
C	1.458757	-0.046498	0.030540
C	2.048800	-0.698666	-1.226541
C	2.000088	-0.813235	1.244287
C	-0.071655	-0.060494	0.006755
O	1.509286	2.081223	-1.043782
O	1.683920	-2.085645	-1.316236
O	1.551422	-0.229122	2.478303
N	1.898702	3.416258	-1.107543
N	0.639877	-2.392274	-2.201811
N	0.499866	-0.891287	3.128412
O	1.482535	3.975336	-2.073816
O	2.585772	3.832541	-0.215726
O	0.337801	-3.542797	-2.156118
O	0.194525	-1.510936	-2.879660
O	0.128987	-0.301700	4.094161
O	0.112761	-1.928397	2.671001
H	3.086941	1.400835	0.118310
H	1.633856	1.875350	1.021056
H	1.735920	-0.172327	-2.123844
H	3.140116	-0.713256	-1.182130
H	3.088889	-0.746176	1.296509
H	1.709148	-1.859169	1.199782
H	-0.470725	0.460780	0.878699
H	-0.448678	0.437920	-0.884773
H	-0.452162	-1.082047	0.025691

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	1.530326
C1	O6	1.439005
C1	H18	1.092550
C1	H19	1.089406
C2	C4	1.534310
C2	C3	1.534186
C2	C5	1.530661
C3	O7	1.436974
C3	H21	1.092317
C3	H20	1.086315
C4	O8	1.437110
C4	H22	1.092113
C4	H23	1.086556
C5	H24	1.091453
C5	H26	1.090282
C5	H25	1.088754
O6	N9	1.392131
O7	N10	1.402958
O8	N11	1.402453
N9	O13	1.200289
N9	O12	1.191405
N10	O15	1.197737
N10	O14	1.190395
N11	O17	1.197778
N11	O16	1.190729

Total SCF energy

	Value	Units
Total Energy	-1037.43651021	Eh
Nuclear Repulsion	1356.40254510	Eh
Electronic Energy	-2393.83905530	Eh
One Electron Energy	-4112.90354399	Eh
Two Electron Energy	1719.06448869	Eh
Potential Energy	-2071.13732520	Eh
Kinetic Energy	1033.70081500	Eh
Virial Ratio	2.00361390
Dispersion correction	-0.046361469	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.32920	-1.19548	1.13371
y	-0.47918	0.30365	-0.17553
z	0.56180	-0.48985	0.07195
μ [Debye]			2.92174

Quadrupole moment

	NUC	ELEC	TOTAL
xx	368.58338	-438.49782	.25805
yy	.95832	-0.12262	2215.11270
zz	-2303.43626	-0.06069	-0.11058
xy	-0.99201	1936.16164	-2020.17203
xz	0.96	-0.26	-0.02
yz	477.75627	-483.16658	4


1/3 trace	738.420057
Anisotropy	4141.223347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1037.43651021	Eh
Final Single Point Energy	-1037.48516041
Nuclear Repulsion	1356.4025451	Eh
Zero point vibrational energy	0.18549627	Eh
Dispersion correction	-0.046361469	Eh


Total enthalpy	-1037.28015598	Eh
Final Gibbs free energy	-1037.34098791	Eh

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