/GSH GSH-H_tt_077_OptFreq

Title:	/GSH GSH-H_tt_077_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302402
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_077_OptFreq
N	0.183123	2.427306	-1.839129
H	1.052513	2.260870	-1.357681
C	0.228912	2.869394	-3.212578
H	-0.726311	3.318426	-3.481141
C	0.504046	1.777957	-4.235449
O	0.520350	1.974553	-5.415507
C	-0.935952	1.824090	-1.364075
C	-0.790128	1.151826	0.015612
O	-1.994912	1.791142	-1.950545
N	0.101631	-0.007191	-0.064456
H	-1.777054	0.744131	0.229001
C	-0.428602	2.162251	1.111610
H	-0.341413	-0.901321	-0.190185
H	0.404495	2.792413	0.814036
H	-1.289349	2.811731	1.264890
O	0.748740	0.566340	-3.683033
H	0.887941	-0.038579	-4.424166
H	0.998960	3.631548	-3.333666
S	0.075222	1.455620	2.696450
H	-1.087228	0.906466	3.064991
C	1.424303	0.016099	0.041039
O	2.065162	1.085032	0.112104
C	2.136845	-1.313443	0.139637
H	2.961548	-1.310497	-0.573966
H	1.468618	-2.127785	-0.141982
C	2.654873	-1.597075	1.561268
H	2.981703	-2.636103	1.594579
H	1.843027	-1.493691	2.286037
C	3.849286	-0.772000	2.042498
H	4.174914	-1.160296	3.010991
N	3.500388	0.671087	2.242287
H	3.060430	1.025290	1.340620
H	2.791075	0.779383	2.968417
C	5.055771	-0.893108	1.112145
O	5.292325	-1.872182	0.472962
O	5.818969	0.211731	1.151202
H	6.594947	0.078875	0.587678
H	4.325434	1.220371	2.477029

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	1.443572
N1	C7	1.357157
N1	H2	1.007637
C3	C5	1.520920
C3	H18	1.090190
C3	H4	1.089131
C5	O16	1.353903
C5	O6	1.196433
C7	C8	1.541668
C7	O9	1.210962
C8	C12	1.533907
C8	N10	1.464570
C8	H11	1.088932
N10	C21	1.327077
N10	H13	1.005765
C12	S19	1.806899
C12	H15	1.089130
C12	H14	1.086142
O16	H17	0.966738
S19	H20	1.337416
C21	C23	1.511661
C21	O22	1.248346
C23	C26	1.539427
C23	H24	1.090584
C23	H25	1.090408
C26	C29	1.529364
C26	H28	1.093194
C26	H27	1.089728
C29	C34	1.528342
C29	N31	1.498047
C29	H30	1.093063
N31	H32	1.063967
N31	H33	1.020842
N31	H38	1.018586
C34	O36	1.343379
C34	O35	1.192937
O36	H37	0.968169

Total SCF energy

	Value	Units
Total Energy	-1406.23484470	Eh
Nuclear Repulsion	1863.03025136	Eh
Electronic Energy	-3269.26509606	Eh
One Electron Energy	-5609.38092412	Eh
Two Electron Energy	2340.11582806	Eh
Potential Energy	-2806.89404487	Eh
Kinetic Energy	1400.65920017	Eh
Virial Ratio	2.00398073
Dispersion correction	-0.080486976	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.14344	0.51110	2.65454
y	-2.93932	1.63554	-1.30377
z	10.22472	-5.96907	4.25565
μ [Debye]			13.17254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2348447	Eh
Nuclear Repulsion	1863.03025136	Eh
Zero point vibrational energy	0.31077965	Eh
Dispersion correction	-0.080486976	Eh

Report data

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