/GSH GSH-H_tc_071_OptFreq

Title:	/GSH GSH-H_tc_071_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302771
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_071_OptFreq
N	-3.273980	1.466910	-0.009946
H	-4.178957	1.024430	0.052703
C	-3.193595	2.872521	0.330357
H	-3.909480	3.099834	1.120499
C	-3.479299	3.858495	-0.809279
O	-3.553295	5.030882	-0.589216
C	-2.263762	0.573497	-0.165307
C	-0.823439	1.102623	-0.262027
O	-2.482459	-0.619958	-0.269216
N	0.017049	-0.075326	-0.285399
H	-0.575141	1.694970	0.622576
C	-0.600793	1.980249	-1.500609
H	-0.478555	-0.942859	-0.437509
H	-1.102227	2.938441	-1.388101
H	0.466515	2.167614	-1.594098
O	-3.624429	3.351468	-2.040523
H	-3.461785	2.397443	-2.051239
H	-2.211062	3.121413	0.729082
S	-1.239275	1.129380	-2.973584
H	-1.093369	2.162281	-3.810125
C	1.344588	-0.018320	-0.090165
O	1.956487	1.006966	0.152762
C	2.074409	-1.358839	-0.223465
H	1.471634	-2.141991	0.249674
H	2.131134	-1.599120	-1.289899
C	3.473188	-1.241774	0.371965
H	3.424913	-1.050509	1.448694
H	3.967307	-0.373534	-0.062870
C	4.348411	-2.460971	0.106850
H	4.388912	-2.691439	-0.958243
N	3.832621	-3.680663	0.837365
H	4.540178	-3.872087	1.574179
H	2.923135	-3.509609	1.263910
C	5.766123	-2.278958	0.650425
O	6.171850	-2.944431	1.571612
O	6.425775	-1.336774	0.011523
H	7.309557	-1.232300	0.395769
H	3.758328	-4.501107	0.237947

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	1.448451
N1	C7	1.357521
N1	H2	1.009305
C3	C5	1.533800
C3	H4	1.090177
C3	H18	1.089174
C5	O16	1.339441
C5	O6	1.195155
C7	C8	1.537485
C7	O9	1.217769
C8	C12	1.534237
C8	N10	1.447249
C8	H11	1.093183
N10	C21	1.343029
N10	H13	1.010631
C12	S19	1.816946
C12	H15	1.087654
C12	H14	1.087302
O16	H17	0.967849
S19	H20	1.337151
C21	C23	1.532122
C21	O22	1.218460
C23	C26	1.524737
C23	H24	1.095685
C23	H25	1.094639
C26	C29	1.524055
C26	H27	1.094650
C26	H28	1.089530
C29	C34	1.529219
C29	N31	1.512395
C29	H30	1.090495
N31	H32	1.039315
N31	H33	1.019002
N31	H38	1.018798
C34	O36	1.315693
C34	O35	1.206671
O36	H37	0.969345

Total SCF energy

	Value	Units
Total Energy	-1406.20906600	Eh
Nuclear Repulsion	1734.83557986	Eh
Electronic Energy	-3141.04464586	Eh
One Electron Energy	-5354.62702868	Eh
Two Electron Energy	2213.58238282	Eh
Potential Energy	-2806.81249188	Eh
Kinetic Energy	1400.60342587	Eh
Virial Ratio	2.00400230
Dispersion correction	-0.077738539	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.48801	-3.00561	5.48240
y	-9.07898	2.78254	-6.29645
z	3.53443	-1.80902	1.72541
μ [Debye]			21.66933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.209066	Eh
Final Single Point Energy	-1406.29267093
Nuclear Repulsion	1734.83557986	Eh
Zero point vibrational energy	0.30927885	Eh
Dispersion correction	-0.077738539	Eh


Total enthalpy	-1405.95752044	Eh
Final Gibbs free energy	-1406.0246368	Eh

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