/GSH GSH-H_tt_214_OptFreq

Title:	/GSH GSH-H_tt_214_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302268
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_214_OptFreq
N	-2.067182	0.346651	2.218319
H	-2.637036	-0.078471	1.498154
C	-2.175032	-0.138551	3.589091
H	-2.066685	0.690680	4.288288
C	-1.069947	-1.171713	3.776831
O	-1.280807	-2.370705	3.710983
C	-1.020357	1.118669	1.851779
C	-0.724008	1.242012	0.354837
O	-0.234509	1.580340	2.672496
N	-0.008600	0.016737	0.008022
H	-0.005315	2.055186	0.263741
C	-1.899957	1.514074	-0.582061
H	-0.491170	-0.846126	0.205154
H	-2.536009	2.290519	-0.159646
H	-1.508156	1.867820	-1.533936
O	0.159915	-0.713538	3.890914
H	0.174241	0.260257	3.732603
H	-3.138892	-0.619693	3.727195
S	-2.900468	0.018029	-0.884031
H	-4.087689	0.622309	-0.986984
C	1.366228	-0.003612	-0.071918
O	2.034386	0.998599	-0.140807
C	2.011711	-1.388821	-0.038049
H	3.049536	-1.241817	-0.326865
H	2.021056	-1.699558	1.011091
C	1.343650	-2.455097	-0.929022
H	2.032222	-2.751327	-1.724006
H	0.457332	-2.036128	-1.415128
C	0.907414	-3.716146	-0.175492
H	1.744750	-4.316330	0.175483
N	0.073929	-4.544639	-1.125526
H	-0.857938	-4.102286	-1.131881
H	0.462047	-4.551688	-2.068761
C	-0.066765	-3.361969	0.954687
O	-1.197402	-3.039769	0.642433
O	0.455092	-3.419394	2.138025
H	-0.195437	-3.090543	2.853083
H	-0.035454	-5.508705	-0.808963

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	1.458104
N1	C7	1.351372
N1	H2	1.011978
C3	C5	1.524429
C3	H4	1.090064
C3	H18	1.086092
C5	O16	1.317384
C5	O6	1.219172
C7	C8	1.530971
C7	O9	1.226488
C8	C12	1.527957
C8	N10	1.460612
C8	H11	1.089068
N10	C21	1.377300
N10	H13	1.008101
C12	S19	1.824927
C12	H14	1.088974
C12	H15	1.088444
O16	H17	0.986683
S19	H20	1.336131
C21	C23	1.528594
C21	O22	1.206486
C23	C26	1.541779
C23	H25	1.094230
C23	H24	1.087247
C26	C29	1.532434
C26	H28	1.094255
C26	H27	1.092650
C29	C34	1.533548
C29	N31	1.511179
C29	H30	1.088364
N31	H32	1.031549
N31	H38	1.020588
N31	H33	1.019989
C34	O36	1.294574
C34	O35	1.216411
O36	H37	1.021097

Total SCF energy

	Value	Units
Total Energy	-1406.21327768	Eh
Nuclear Repulsion	1963.98678984	Eh
Electronic Energy	-3370.20006753	Eh
One Electron Energy	-5811.67620197	Eh
Two Electron Energy	2441.47613444	Eh
Potential Energy	-2806.82420901	Eh
Kinetic Energy	1400.61093132	Eh
Virial Ratio	2.00399993
Dispersion correction	-0.083145903	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.93832	-1.55163	-0.61330
y	-5.63256	1.31318	-4.31938
z	-9.49554	6.40567	-3.08988
μ [Debye]			13.58865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21327768	Eh
Nuclear Repulsion	1963.98678984	Eh
Zero point vibrational energy	0.31082321	Eh
Dispersion correction	-0.083145903	Eh

Report data

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