ETN_neut_C010_OptFreq

Title:	ETN_neut_C010_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313931
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_C010_OptFreq
O	2.093653	-0.909412	-0.785903
N	1.887172	-0.804449	-2.163580
O	1.032316	-0.045979	-2.538338
O	2.598042	-1.516991	-2.789560
O	1.423128	2.290414	-0.847207
N	2.204277	2.486468	-2.006803
O	3.233185	1.879390	-2.094434
O	1.703752	3.258977	-2.753512
C	1.670498	2.046744	1.478501
C	1.960010	1.390739	0.129599
O	2.389149	3.275542	1.561295
N	1.622955	4.445117	1.342689
O	2.309127	5.412205	1.265872
O	0.434374	4.335644	1.284237
C	1.349086	-0.015019	0.065654
C	-0.169636	-0.058250	-0.141803
O	-0.836684	0.177179	1.110517
N	-0.913175	-0.939744	1.954710
O	-1.454253	-0.698203	2.985704
O	-0.437688	-1.967511	1.556517
H	0.607787	2.215296	1.633633
H	2.060300	1.425555	2.285643
H	-0.524846	0.754693	-0.766908
H	-0.475659	-1.012929	-0.561398
H	3.037237	1.311643	-0.008373
H	1.557734	-0.485032	1.028321

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	1.442036
O1	N2	1.397013
N2	O3	1.202705
N2	O4	1.185286
O5	C10	1.432413
O5	N6	1.411841
N6	O7	1.197862
N6	O8	1.185272
C9	C10	1.527644
C9	O11	1.425924
C9	H22	1.090550
C9	H21	1.087120
C10	C15	1.534103
C10	H25	1.088903
O11	N12	1.415185
N12	O14	1.195042
N12	O13	1.188273
C15	C16	1.533435
C15	H26	1.091409
C16	O17	1.438292
C16	H24	1.086794
C16	H23	1.085268
O17	N18	1.402152
N18	O20	1.200396
N18	O19	1.189141

Total SCF energy

	Value	Units
Total Energy	-1277.90863415	Eh
Nuclear Repulsion	1816.01684133	Eh
Electronic Energy	-3093.92547548	Eh
One Electron Energy	-5359.53621717	Eh
Two Electron Energy	2265.61074168	Eh
Potential Energy	-2551.44636473	Eh
Kinetic Energy	1273.53773058	Eh
Virial Ratio	2.00343210
Dispersion correction	-0.048344305	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88978	0.80393	-0.08585
y	-2.83825	2.00947	-0.82878
z	3.79449	-2.96671	0.82778
μ [Debye]			2.98535

Quadrupole moment

	NUC	ELEC	TOTAL
xx	942.87242	-1029.26872	.14876
yy	.95370	-0.26140	2514.42197
zz	-2611.28570	-0.57043	0.29868
xy	0.76511	1747.20801	-1838.27524
xz	0.80	0.03	0.58
yz	609.69951	-609.36342	7


1/3 trace	838.289803
Anisotropy	4056.982677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1277.90863415	Eh
Final Single Point Energy	-1277.95961569
Nuclear Repulsion	1816.01684133	Eh
Zero point vibrational energy	0.16451099	Eh
Dispersion correction	-0.048344305	Eh


Total enthalpy	-1277.77328537	Eh
Final Gibbs free energy	-1277.83848709	Eh

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