HMX_NO3_C0_OptFreq

Title:	HMX_NO3_C0_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313894
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C4H8N9O11
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

32
HMX_NO3_C0_OptFreq
O	0.025171	0.017405	-0.087701
O	5.915694	-0.082651	0.004121
O	3.756618	3.470137	0.010490
O	6.052775	3.682176	2.132798
O	1.142802	-1.824517	-0.083818
O	4.152407	-1.162396	-0.642741
O	1.991927	2.395645	-0.641170
O	7.171137	1.840685	2.132374
N	1.906509	-0.098733	1.073656
N	4.274530	-0.430987	1.431358
N	2.702017	2.157177	1.430392
N	4.960006	1.757920	2.197987
N	0.969624	-0.668866	0.247265
N	4.815754	-0.566104	0.181601
N	2.826065	2.709198	0.184080
N	6.132691	2.470367	2.147438
C	2.937607	-0.940275	1.660688
C	1.634145	1.204928	1.658798
C	5.014314	0.322081	2.423906
C	3.710158	2.466926	2.423977
H	2.813998	-0.961731	2.746485
H	2.837522	-1.931730	1.236647
H	1.556481	1.105928	2.744539
H	0.708724	1.572417	1.232899
H	6.055679	0.024852	2.418271
H	4.542785	0.087717	3.381713
H	3.925568	3.528237	2.419043
H	3.284579	2.155511	3.381355
O	2.013546	1.237926	4.826070
O	2.088490	0.017136	6.604227
O	3.137092	-0.614277	4.826642
N	2.407841	0.210440	5.438010

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	N13	1.214562
O2	N14	1.214534
O3	N15	1.214533
O4	N16	1.214530
O5	N13	1.214552
O6	N14	1.214551
O7	N15	1.214553
O8	N16	1.214535
N9	C18	1.454684
N9	C17	1.454635
N9	N13	1.373218
N10	C19	1.448980
N10	C17	1.448906
N10	N14	1.368602
N11	C20	1.448966
N11	C18	1.448895
N11	N15	1.368725
N12	C20	1.454607
N12	C19	1.454518
N12	N16	1.373072
C17	H21	1.093021
C17	H22	1.082964
C18	H23	1.093008
C18	H24	1.082978
C19	H26	1.093005
C19	H25	1.082967
C20	H28	1.093009
C20	H27	1.082962
O29	N32	1.259233
O30	N32	1.224505
O31	N32	1.259260

Total SCF energy

	Value	Units
Total Energy	-1477.86472366	Eh
Nuclear Repulsion	2494.79818619	Eh
Electronic Energy	-3972.66290985	Eh
One Electron Energy	-7007.38467822	Eh
Two Electron Energy	3034.72176837	Eh
Potential Energy	-2950.64159957	Eh
Kinetic Energy	1472.77687591	Eh
Virial Ratio	2.00345460
Dispersion correction	-0.069273015	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40562	1.67484	0.26922
y	-0.87188	1.02710	0.15522
z	5.27014	-6.25256	-0.98242
μ [Debye]			2.61905

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2207.24556	-2335.56458	-0.25763
yy	-0.15692	.95342	1578.59833
zz	-1695.85925	0.81403	0.49634
xy	0.30166	2511.10571	-2666.66373
xz	0.52	-0.85	0.00
yz	608.31304	-619.04099	0


1/3 trace	526.279013
Anisotropy	4881.073924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1477.86472366	Eh
Final Single Point Energy	-1477.93443048
Nuclear Repulsion	2494.79818619	Eh
Zero point vibrational energy	0.21192357	Eh
Dispersion correction	-0.069273015	Eh


Total enthalpy	-1477.70043017	Eh
Final Gibbs free energy	-1477.77116727	Eh

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