/GSH GSH-H_tt_185_OptFreq

Title:	/GSH GSH-H_tt_185_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302297
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_185_OptFreq
N	0.222252	3.133265	-1.482540
H	0.390229	3.502550	-0.552538
C	0.958126	3.720622	-2.595679
H	0.352309	3.674505	-3.501444
C	2.282713	2.980117	-2.800412
O	3.347829	3.379518	-2.414569
C	-0.239111	1.881625	-1.560785
C	-0.818048	1.212577	-0.303410
O	-0.215943	1.213919	-2.595882
N	0.025684	0.048968	0.005234
H	-1.758156	0.786121	-0.661668
C	-1.189316	2.063324	0.913053
H	-0.431304	-0.846452	0.018379
H	-1.969153	2.765558	0.611676
H	-1.630865	1.403008	1.659522
O	2.186355	1.785593	-3.413329
H	1.239129	1.506776	-3.428786
H	1.180043	4.757389	-2.358841
S	0.071113	3.095346	1.702908
H	0.982673	2.140014	1.906708
C	1.365284	0.059588	-0.091421
O	1.994847	1.116139	-0.195176
C	2.081222	-1.274991	-0.100216
H	2.712294	-1.321012	0.791233
H	1.366682	-2.095599	-0.028403
C	2.933478	-1.478802	-1.368530
H	2.365607	-1.195305	-2.259875
H	3.140303	-2.545029	-1.456266
C	4.300280	-0.778749	-1.391451
H	4.804095	-0.918929	-0.432416
N	4.179474	0.682416	-1.632380
H	3.799274	0.882143	-2.565478
H	3.488477	1.076325	-0.955138
C	5.203874	-1.332752	-2.489542
O	5.621136	-0.658107	-3.388869
O	5.459544	-2.626350	-2.303866
H	6.041115	-2.934473	-3.013820
H	5.073039	1.166867	-1.576484

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	1.457936
N1	C7	1.336256
N1	H2	1.014639
C3	C5	1.531272
C3	H4	1.090666
C3	H18	1.086382
C5	O16	1.346046
C5	O6	1.201194
C7	C8	1.537461
C7	O9	1.231988
C8	C12	1.530161
C8	N10	1.470078
C8	H11	1.092711
N10	C21	1.343124
N10	H13	1.005379
C12	S19	1.810420
C12	H14	1.091836
C12	H15	1.090045
O16	H17	0.987530
S19	H20	1.336090
C21	C23	1.514512
C21	O22	1.234267
C23	C26	1.541590
C23	H24	1.093184
C23	H25	1.090469
C26	C29	1.535821
C26	H27	1.094232
C26	H28	1.089639
C29	C34	1.526173
C29	N31	1.485814
C29	H30	1.092350
N31	H33	1.044652
N31	H32	1.027188
N31	H38	1.017976
C34	O36	1.331630
C34	O35	1.199184
O36	H37	0.968091

Total SCF energy

	Value	Units
Total Energy	-1406.24998148	Eh
Nuclear Repulsion	1926.22939670	Eh
Electronic Energy	-3332.47937818	Eh
One Electron Energy	-5735.60279294	Eh
Two Electron Energy	2403.12341476	Eh
Potential Energy	-2806.91350406	Eh
Kinetic Energy	1400.66352258	Eh
Virial Ratio	2.00398844
Dispersion correction	-0.083739902	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.09421	3.05530	-0.03890
y	-6.39081	4.11687	-2.27394
z	3.78648	-2.74585	1.04063
μ [Debye]			6.35715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24998148	Eh
Nuclear Repulsion	1926.2293967	Eh
Zero point vibrational energy	0.31190532	Eh
Dispersion correction	-0.083739902	Eh

Report data

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