ETN_neut_C018_OptFreq

Title:	ETN_neut_C018_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313923
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_C018_OptFreq
O	1.877543	-0.664447	-1.107793
N	1.834348	-2.058139	-0.972257
O	1.353786	-2.504091	0.035479
O	2.299740	-2.621961	-1.906863
O	1.767102	2.064350	-1.240811
N	2.842628	2.728800	-1.861754
O	2.517856	3.253091	-2.873399
O	3.909862	2.686042	-1.317758
C	1.708152	2.259097	1.205638
C	2.067125	1.399653	-0.007068
O	2.841197	2.969886	1.717991
N	3.049779	4.243557	1.163055
O	4.004357	4.783466	1.617944
O	2.268916	4.622551	0.335716
C	1.308892	0.072652	-0.011747
C	-0.213051	0.117858	-0.111226
O	-0.681505	0.588636	-1.375618
N	-1.068933	1.936141	-1.423297
O	-1.370893	2.281211	-2.515898
O	-1.070410	2.555605	-0.393448
H	0.892638	2.939977	0.976230
H	1.425435	1.622498	2.045072
H	-0.601059	-0.896924	-0.040240
H	-0.633213	0.710778	0.699520
H	3.131552	1.170253	0.022788
H	1.552157	-0.436386	0.922956

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	1.438053
O1	N2	1.400933
N2	O3	1.202225
N2	O4	1.186581
O5	C10	1.433164
O5	N6	1.408482
N6	O8	1.198644
N6	O7	1.184814
C9	C10	1.529105
C9	O11	1.432312
C9	H22	1.090796
C9	H21	1.086871
C10	C15	1.528356
C10	H25	1.089275
O11	N12	1.404884
N12	O14	1.199114
N12	O13	1.187285
C15	C16	1.525860
C15	H26	1.091773
C16	O17	1.428205
C16	H24	1.088760
C16	H23	1.088748
O17	N18	1.402905
N18	O20	1.201801
N18	O19	1.184918

Total SCF energy

	Value	Units
Total Energy	-1277.90988604	Eh
Nuclear Repulsion	1833.90152785	Eh
Electronic Energy	-3111.81141388	Eh
One Electron Energy	-5395.77592955	Eh
Two Electron Energy	2283.96451567	Eh
Potential Energy	-2551.42095741	Eh
Kinetic Energy	1273.51107138	Eh
Virial Ratio	2.00345408
Dispersion correction	-0.048236684	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.38709	2.61009	-0.77699
y	-3.89238	2.69629	-1.19609
z	7.47233	-5.69539	1.77694
μ [Debye]			5.79165

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1413.80075	-1500.87100	.20495
yy	.92539	.31882	2623.33985
zz	-2719.27848	0.73453	-0.36070
xy	0.57477	960.83548	-1046.95571
xz	-0.64	-0.11	0.75
yz	477.33119	-477.88278	6


1/3 trace	874.3947
Anisotropy	3189.16592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1277.90988604	Eh
Final Single Point Energy	-1277.96082662
Nuclear Repulsion	1833.90152785	Eh
Zero point vibrational energy	0.16435786	Eh
Dispersion correction	-0.048236684	Eh


Total enthalpy	-1277.77455555	Eh
Final Gibbs free energy	-1277.83957406	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License