/GSH GSH-H_tt_336_OptFreq

Title:	/GSH GSH-H_tt_336_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302155
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_336_OptFreq
N	-1.741191	1.014211	2.501788
H	-2.484796	0.475432	2.083056
C	-1.725258	1.197510	3.929351
H	-1.557806	2.248423	4.180959
C	-0.635263	0.408600	4.632429
O	0.318468	-0.122444	4.104298
C	-0.773237	1.550867	1.729278
C	-0.785862	1.233142	0.220596
O	0.136303	2.214852	2.204072
N	0.008764	0.028066	0.013164
H	-0.240479	2.058761	-0.236384
C	-2.149347	1.123800	-0.458833
H	-0.460603	-0.863153	0.017190
H	-2.761435	1.978555	-0.173616
H	-1.997030	1.143617	-1.536642
O	-0.844754	0.386761	5.943312
H	-0.126961	-0.098304	6.373116
H	-2.688131	0.909134	4.348624
S	-3.004389	-0.425822	-0.020464
H	-4.096942	-0.228845	-0.763794
C	1.358316	0.056728	-0.020952
O	1.993308	1.108360	-0.038920
C	2.071994	-1.264282	0.120655
H	1.440564	-2.103905	-0.173969
H	2.949301	-1.247628	-0.523288
C	2.496525	-1.467307	1.587268
H	3.084139	-2.383604	1.640095
H	1.618668	-1.615774	2.221549
C	3.354959	-0.370444	2.229386
H	3.750362	-0.767582	3.167853
N	2.571413	0.852423	2.596550
H	2.259301	1.344322	1.741909
H	1.726925	0.608497	3.135656
C	4.567676	0.012825	1.387429
O	5.126128	-0.750323	0.657845
O	4.952667	1.275686	1.627943
H	5.730169	1.470506	1.086274
H	3.140320	1.502483	3.134346

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	1.439371
N1	C7	1.349706
N1	H2	1.009241
C3	C5	1.518152
C3	H4	1.093510
C3	H18	1.089071
C5	O16	1.327696
C5	O6	1.212655
C7	C8	1.541827
C7	O9	1.222116
C8	C12	1.527308
C8	N10	1.458310
C8	H11	1.089917
N10	C21	1.350287
N10	H13	1.007270
C12	S19	1.823347
C12	H14	1.089315
C12	H15	1.088699
O16	H17	0.967081
S19	H20	1.336043
C21	C23	1.508130
C21	O22	1.228604
C23	C26	1.540260
C23	H24	1.091088
C23	H25	1.088397
C26	C29	1.533732
C26	H28	1.093155
C26	H27	1.089808
C29	C34	1.525277
C29	N31	1.498051
C29	H30	1.093061
N31	H32	1.034306
N31	H33	1.031162
N31	H38	1.017574
C34	O36	1.341970
C34	O35	1.194385
O36	H37	0.967403

Total SCF energy

	Value	Units
Total Energy	-1406.25407623	Eh
Nuclear Repulsion	1910.24913905	Eh
Electronic Energy	-3316.50321528	Eh
One Electron Energy	-5704.63916939	Eh
Two Electron Energy	2388.13595411	Eh
Potential Energy	-2806.93608261	Eh
Kinetic Energy	1400.68200638	Eh
Virial Ratio	2.00397811
Dispersion correction	-0.082799401	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31068	1.71389	-0.59679
y	-1.97420	1.69123	-0.28297
z	-0.33268	1.65226	1.31958
μ [Debye]			3.75079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25407623	Eh
Nuclear Repulsion	1910.24913905	Eh
Zero point vibrational energy	0.31129834	Eh
Dispersion correction	-0.082799401	Eh

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