/AAA AAA-H_cc_003_OptFreq

Title:	/AAA AAA-H_cc_003_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304324
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C9H18N3O4
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
/AAA AAA-H_cc_003_OptFreq
N	0.570221	2.845466	-1.003076
H	0.863573	3.367654	-1.825529
C	1.389292	1.608170	-0.783772
H	1.093473	0.891095	-1.546374
C	2.873242	1.937735	-0.865584
C	0.998203	1.176294	0.637926
H	3.147253	2.678814	-0.112338
H	3.461719	1.038480	-0.685852
H	3.135466	2.309933	-1.857399
O	0.728061	2.051294	1.446592
N	0.966622	-0.138348	0.913191
H	0.800839	-0.365134	1.882582
C	1.308826	-1.209680	-0.020173
H	2.225125	-0.938470	-0.544411
C	1.584268	-2.513957	0.722363
C	0.314534	-1.426893	-1.174286
H	2.390104	-2.368545	1.443390
H	0.704095	-2.884801	1.244147
H	1.899064	-3.270450	0.004328
O	0.791568	-1.584347	-2.282641
H	-0.419240	2.564871	-1.071816
H	0.660103	3.414383	-0.152645
N	-1.038529	-1.504548	-1.000961
H	-1.488288	-1.660187	-1.890167
C	-1.923860	-1.112610	0.082173
H	-2.930035	-1.258865	-0.324717
C	-1.848832	-1.956645	1.352969
C	-1.867336	0.394438	0.323932
H	-0.969618	-1.737141	1.953471
H	-2.722118	-1.768232	1.975023
H	-1.837626	-3.010784	1.078592
O	-1.566610	1.201802	-0.532054
O	-2.217927	0.734995	1.553646
H	-2.167823	1.696562	1.648663

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.499958
N1	H21	1.030772
N1	H22	1.027121
N1	H2	1.017430
C3	C6	1.536455
C3	C5	1.522305
C3	H4	1.087781
C5	H7	1.091632
C5	H9	1.091325
C5	H8	1.089618
C6	N11	1.343522
C6	O10	1.221697
N11	C13	1.461514
N11	H12	1.009274
C13	C16	1.538758
C13	C15	1.525899
C13	H14	1.089947
C15	H17	1.091053
C15	H19	1.089473
C15	H18	1.088342
C16	N23	1.366328
C16	O20	1.216883
N23	C25	1.452792
N23	H24	1.008560
C25	C27	1.527399
C25	C28	1.527362
C25	H26	1.095143
C27	H31	1.089320
C27	H30	1.088613
C27	H29	1.087107
C28	O33	1.323287
C28	O32	1.214490
O33	H34	0.967548

Total SCF energy

	Value	Units
Total Energy	-819.33988600	Eh
Nuclear Repulsion	1303.96019763	Eh
Electronic Energy	-2123.30008363	Eh
One Electron Energy	-3688.40370875	Eh
Two Electron Energy	1565.10362512	Eh
Potential Energy	-1634.59045399	Eh
Kinetic Energy	815.25056799	Eh
Virial Ratio	2.00501603
Dispersion correction	-0.067978026	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.40829	-6.21118	0.19711
y	-2.39926	4.39349	1.99423
z	1.70799	-1.82951	-0.12151
μ [Debye]			5.10299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.339886	Eh
Nuclear Repulsion	1303.96019763	Eh
Zero point vibrational energy	0.29468878	Eh
Dispersion correction	-0.067978026	Eh

Report data

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