ETN_neut_C004_OptFreq

Title:	ETN_neut_C004_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313937
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C4H6N4O12
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

26
ETN_neut_C004_OptFreq
O	2.191716	-0.505685	-1.376445
N	2.245332	-1.899384	-1.500670
O	1.974637	-2.550993	-0.527502
O	2.571579	-2.249192	-2.585779
O	1.740786	2.110834	-1.210467
N	2.685466	2.904607	-1.897694
O	2.215579	3.416523	-2.858670
O	3.794760	2.972597	-1.450430
C	1.787409	2.145024	1.195878
C	2.240278	1.415800	-0.060664
O	2.393329	3.436607	1.296301
N	3.730309	3.415401	1.719217
O	4.220537	4.495432	1.745664
O	4.201162	2.346484	2.003399
C	1.738542	-0.029028	-0.101078
C	0.241834	-0.221175	0.128172
O	-0.579318	0.740280	-0.536477
N	-0.923513	0.415490	-1.864019
O	-1.529232	1.285458	-2.396916
O	-0.594633	-0.661909	-2.271803
H	0.725530	2.379963	1.135119
H	1.992622	1.556347	2.090206
H	-0.063720	-1.232939	-0.123099
H	0.025416	-0.050251	1.183765
H	3.325336	1.388828	-0.111207
H	2.257807	-0.576652	0.688810

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.434967
O1	N2	1.400251
N2	O3	1.202051
N2	O4	1.185860
O5	C10	1.433392
O5	N6	1.412366
N6	O8	1.197999
N6	O7	1.185886
C9	C10	1.521761
C9	O11	1.430178
C9	H22	1.090172
C9	H21	1.089254
C10	C15	1.530000
C10	H25	1.086569
O11	N12	1.402435
N12	O14	1.202100
N12	O13	1.186377
C15	C16	1.526306
C15	H26	1.092452
C16	O17	1.428441
C16	H24	1.091022
C16	H23	1.086355
O17	N18	1.409371
N18	O20	1.198014
N18	O19	1.186473

Total SCF energy

	Value	Units
Total Energy	-1277.91219777	Eh
Nuclear Repulsion	1814.09689691	Eh
Electronic Energy	-3092.00909468	Eh
One Electron Energy	-5356.15743148	Eh
Two Electron Energy	2264.14833680	Eh
Potential Energy	-2551.41187720	Eh
Kinetic Energy	1273.49967942	Eh
Virial Ratio	2.00346488
Dispersion correction	-0.048017561	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.49108	1.86462	-0.62646
y	-3.22387	2.42756	-0.79631
z	8.12546	-6.14696	1.97850
μ [Debye]			5.65002

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1521.60391	-1610.68507	.48392
yy	.72778	.48597	2263.14696
zz	-2358.17930	0.64735	-0.67137
xy	0.36082	1317.53463	-1403.39700
xz	-0.58	-0.13	0.79
yz	739.71854	-741.48663	8


1/3 trace	754.319837
Anisotropy	3321.298344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1277.91219777	Eh
Final Single Point Energy	-1277.96374367
Nuclear Repulsion	1814.09689691	Eh
Zero point vibrational energy	0.16453753	Eh
Dispersion correction	-0.048017561	Eh


Total enthalpy	-1277.77623885	Eh
Final Gibbs free energy	-1277.84141634	Eh

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