ETN_neut_C021_OptFreq

Title:	ETN_neut_C021_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313920
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_C021_OptFreq
O	2.152911	-0.807918	-1.074872
N	2.117960	-2.200876	-0.898077
O	1.561014	-2.620853	0.078205
O	2.668310	-2.782527	-1.774436
O	1.566238	2.038471	0.988887
N	1.337790	3.415418	0.782497
O	0.791204	3.918588	1.704975
O	1.710325	3.886072	-0.253408
C	3.701507	1.234991	0.095846
C	2.190549	1.334146	-0.093245
O	4.410442	2.316387	-0.519272
N	4.620395	3.441571	0.288995
O	5.201462	4.306649	-0.279660
O	4.214518	3.400092	1.418381
C	1.513916	-0.044174	-0.037370
C	0.008828	0.009343	-0.256339
O	-0.291157	0.511363	-1.565722
N	-0.867407	1.793207	-1.624016
O	-1.102172	2.126756	-2.739009
O	-1.049526	2.377757	-0.592560
H	3.952381	1.160504	1.153043
H	4.077712	0.365354	-0.438639
H	-0.405981	-0.996821	-0.227473
H	-0.462820	0.620201	0.508781
H	1.971788	1.825662	-1.040610
H	1.704865	-0.508302	0.931849

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	1.438065
O1	N2	1.404568
N2	O3	1.199873
N2	O4	1.187101
O5	C10	1.434171
O5	N6	1.410946
N6	O8	1.197245
N6	O7	1.184442
C9	C10	1.525969
C9	O11	1.431914
C9	H21	1.089106
C9	H22	1.087875
C10	C15	1.536464
C10	H25	1.089470
O11	N12	1.401219
N12	O14	1.200820
N12	O13	1.187168
C15	C16	1.521874
C15	H26	1.091449
C16	O17	1.434050
C16	H23	1.088699
C16	H24	1.086742
O17	N18	1.406622
N18	O20	1.199486
N18	O19	1.187257

Total SCF energy

	Value	Units
Total Energy	-1277.91086250	Eh
Nuclear Repulsion	1819.98974803	Eh
Electronic Energy	-3097.90061053	Eh
One Electron Energy	-5367.78597820	Eh
Two Electron Energy	2269.88536767	Eh
Potential Energy	-2551.45117421	Eh
Kinetic Energy	1273.54031171	Eh
Virial Ratio	2.00343181
Dispersion correction	-0.048223243	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08587	0.01551	-0.07036
y	-5.51542	3.89108	-1.62435
z	2.62068	-1.96373	0.65695
μ [Debye]			4.45724

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1953.31182	-2037.54206	-0.01795
yy	.89586	.44397	2575.75173
zz	-2672.76672	0.00257	0.44408
xy	-0.89598	663.45336	-753.30765
xz	0.99	0.01	0.01
yz	357.07276	-356.83334	9


1/3 trace	858.725953
Anisotropy	2887.223549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1277.9108625	Eh
Final Single Point Energy	-1277.96330747
Nuclear Repulsion	1819.98974803	Eh
Zero point vibrational energy	0.16422061	Eh
Dispersion correction	-0.048223243	Eh


Total enthalpy	-1277.77633256	Eh
Final Gibbs free energy	-1277.83926385	Eh

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