NG_NO3_C06_OptFreq

Title:	NG_NO3_C06_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313875
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C3H5N4O12
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

24
NG_NO3_C06_OptFreq
O	2.017141	-0.609283	-1.086426
O	-0.617984	0.708383	-1.325746
O	1.974067	2.106538	-1.358517
O	1.527851	-2.454692	0.040625
O	2.500488	-2.544492	-1.887100
O	-0.606431	-1.342981	-2.183024
O	4.109746	1.524303	-1.619647
O	-1.190116	0.365242	-3.367327
O	2.976427	2.396943	-3.235829
N	2.004709	-1.982493	-0.955393
N	-0.808818	-0.170168	-2.367552
N	3.119562	1.983813	-2.121083
C	1.391783	0.131417	-0.006991
C	-0.123236	0.131503	-0.094817
C	2.021219	1.516383	-0.038791
H	1.646978	-0.304236	0.956087
H	-0.487702	0.808124	0.680475
H	-0.533389	-0.865225	0.035564
H	3.048418	1.484571	0.308891
H	1.425433	2.173083	0.594648
O	1.134249	0.912300	2.842255
O	0.218746	2.292151	4.229898
O	-0.186045	2.464225	2.113550
N	0.387183	1.893649	3.078151

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	C13	1.450824
O1	N10	1.379503
O2	C14	1.446635
O2	N11	1.376092
O3	C15	1.446438
O3	N12	1.381567
O4	N10	1.201007
O5	N10	1.195708
O6	N11	1.204368
O7	N12	1.201271
O8	N11	1.196496
O9	N12	1.197423
C13	C15	1.521621
C13	C14	1.517563
C13	H16	1.087399
C14	H17	1.091663
C14	H18	1.085676
C15	H20	1.089707
C15	H19	1.084911
O21	N24	1.255707
O22	N24	1.230324
O23	N24	1.258810

Total SCF energy

	Value	Units
Total Energy	-1239.30393384	Eh
Nuclear Repulsion	1640.91586146	Eh
Electronic Energy	-2880.21979530	Eh
One Electron Energy	-4980.72328830	Eh
Two Electron Energy	2100.50349299	Eh
Potential Energy	-2474.47753408	Eh
Kinetic Energy	1235.17360024	Eh
Virial Ratio	2.00334393
Dispersion correction	-0.041136191	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60504	1.23073	0.62569
y	0.78685	-1.99266	-1.20581
z	4.69802	-7.00635	-2.30833
μ [Debye]			6.80797

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1163.94480	-1253.30388	-0.19217
yy	.33816	.92126	1381.07196
zz	-1479.79059	-0.35010	0.85336
xy	-0.38627	2343.86822	-2476.22039
xz	0.91	0.39	0.04
yz	81.35703	-75.32899	6


1/3 trace	460.577717
Anisotropy	4505.725003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1239.30393384	Eh
Final Single Point Energy	-1239.34688584
Nuclear Repulsion	1640.91586146	Eh
Zero point vibrational energy	0.14431431	Eh
Dispersion correction	-0.041136191	Eh


Total enthalpy	-1239.18173459	Eh
Final Gibbs free energy	-1239.24677222	Eh

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