/GSH GSH-H_tc_334_OptFreq

Title:	/GSH GSH-H_tc_334_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302519
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_334_OptFreq
N	0.400558	3.441173	-0.960470
H	0.773791	3.890169	-1.783295
C	0.879713	3.943934	0.309105
H	0.977885	3.134931	1.023191
C	0.009567	5.034944	0.903367
O	-0.353480	5.056773	2.054638
C	0.060570	2.146941	-1.220299
C	-0.726940	1.278564	-0.202464
O	0.224077	1.655676	-2.316919
N	0.011417	0.047906	0.050730
H	-1.558920	0.981002	-0.845222
C	-1.423879	1.878549	1.035039
H	-0.455789	-0.815828	-0.161656
H	-1.699431	2.914761	0.845375
H	-2.361032	1.337247	1.161213
O	-0.290677	5.988522	0.018671
H	-0.826601	6.658619	0.464746
H	1.881065	4.363152	0.177519
S	-0.658646	1.806502	2.681838
H	-0.328172	3.103292	2.791057
C	1.362675	0.033521	0.128657
O	2.031191	1.042177	0.248011
C	2.030693	-1.339966	0.030221
H	1.306606	-2.143876	0.192473
H	2.365779	-1.422771	-1.006250
C	3.250482	-1.440176	0.952936
H	3.728949	-0.460340	0.984727
H	3.988067	-2.143565	0.557367
C	2.923164	-1.838807	2.396812
H	3.781949	-1.687234	3.048061
N	2.500242	-3.286406	2.480725
H	1.464792	-3.240231	2.585273
H	2.755651	-3.816009	1.649185
C	1.696629	-1.070748	2.894560
O	0.625549	-1.637110	2.964670
O	1.956444	0.182268	3.115941
H	1.121319	0.726343	3.080966
H	2.884954	-3.757696	3.297904

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	1.447128
N1	C7	1.363136
N1	H2	1.008931
C3	C5	1.516774
C3	H18	1.093510
C3	H4	1.083532
C5	O16	1.334970
C5	O6	1.207354
C7	C8	1.552494
C7	O9	1.212704
C8	C12	1.541791
C8	N10	1.457325
C8	H11	1.092644
N10	C21	1.353580
N10	H13	1.004702
C12	S19	1.817339
C12	H15	1.089579
C12	H14	1.088869
O16	H17	0.967072
S19	H20	1.342686
C21	C23	1.530492
C21	O22	1.215955
C23	C26	1.532752
C23	H24	1.094029
C23	H25	1.092434
C26	C29	1.533239
C26	H28	1.093281
C26	H27	1.090880
C29	C34	1.530378
C29	N31	1.510446
C29	H30	1.088399
N31	H32	1.041739
N31	H38	1.018773
N31	H33	1.018416
C34	O36	1.298677
C34	O35	1.213628
O36	H37	0.997334

Total SCF energy

	Value	Units
Total Energy	-1406.20017221	Eh
Nuclear Repulsion	1924.41415902	Eh
Electronic Energy	-3330.61433123	Eh
One Electron Energy	-5733.94226876	Eh
Two Electron Energy	2403.32793753	Eh
Potential Energy	-2806.82599536	Eh
Kinetic Energy	1400.62582315	Eh
Virial Ratio	2.00397990
Dispersion correction	-0.083959375	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.15279	-3.93709	2.21570
y	-13.00115	7.73952	-5.26164
z	-0.10831	1.63172	1.52341
μ [Debye]			15.01919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20017221	Eh
Final Single Point Energy	-1406.29060617
Nuclear Repulsion	1924.41415902	Eh
Zero point vibrational energy	0.31059523	Eh
Dispersion correction	-0.083959375	Eh


Total enthalpy	-1405.95558676	Eh
Final Gibbs free energy	-1406.02065135	Eh

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