ETN_neut_C007_OptFreq

Title:	ETN_neut_C007_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313934
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_C007_OptFreq
O	2.026715	-0.702540	-1.134129
N	1.912859	-2.097602	-1.048127
O	1.393173	-2.549725	-0.064085
O	2.377467	-2.651071	-1.988316
O	1.937046	1.990434	-1.312973
N	2.969779	2.854292	-1.722587
O	2.739369	3.370618	-2.764024
O	3.921820	2.960140	-0.999246
C	1.791682	2.276884	1.110522
C	2.156939	1.355616	-0.047732
O	0.429782	2.710671	1.066236
N	0.201194	3.923900	0.378208
O	-0.954916	4.179337	0.302931
O	1.156287	4.531198	-0.010614
C	1.398934	0.025939	-0.064323
C	-0.119784	0.062111	-0.202613
O	-0.577302	0.822670	-1.321017
N	-0.731161	0.099574	-2.514454
O	-1.049112	0.793344	-3.424098
O	-0.550066	-1.086371	-2.479272
H	1.876395	1.738418	2.055699
H	2.460550	3.133494	1.130361
H	-0.511034	-0.950778	-0.244932
H	-0.548345	0.573853	0.656462
H	3.216211	1.113645	0.049475
H	1.618248	-0.472604	0.883042

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	1.438498
O1	N2	1.402340
N2	O3	1.201178
N2	O4	1.185809
O5	C10	1.432544
O5	N6	1.407328
N6	O8	1.200337
N6	O7	1.185020
C9	C10	1.524369
C9	O11	1.430001
C9	H21	1.091092
C9	H22	1.086995
C10	C15	1.530649
C10	H25	1.090897
O11	N12	1.413350
N12	O14	1.196744
N12	O13	1.186383
C15	C16	1.525430
C15	H26	1.092769
C16	O17	1.427796
C16	H24	1.087913
C16	H23	1.086652
O17	N18	1.403863
N18	O20	1.200208
N18	O19	1.187376

Total SCF energy

	Value	Units
Total Energy	-1277.91147498	Eh
Nuclear Repulsion	1858.10711769	Eh
Electronic Energy	-3136.01859267	Eh
One Electron Energy	-5444.52671684	Eh
Two Electron Energy	2308.50812417	Eh
Potential Energy	-2551.43904983	Eh
Kinetic Energy	1273.52757484	Eh
Virial Ratio	2.00344233
Dispersion correction	-0.048472695	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31263	-0.81941	0.49322
y	-1.63164	1.26646	-0.36518
z	9.42863	-6.95362	2.47501
μ [Debye]			6.48149

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1141.89568	-1227.69485	.15463
yy	-0.98575	-0.06630	2642.79865
zz	-2740.08884	-0.92441	-0.16803
xy	0.34239	914.75978	-996.58622
xz	0.34	-0.00	0.93
yz	57.55638	-55.81956	8


1/3 trace	880.928417
Anisotropy	3156.606892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1277.91147498	Eh
Final Single Point Energy	-1277.96340854
Nuclear Repulsion	1858.10711769	Eh
Zero point vibrational energy	0.16458341	Eh
Dispersion correction	-0.048472695	Eh


Total enthalpy	-1277.77624524	Eh
Final Gibbs free energy	-1277.84084866	Eh

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