/GSH GSH-H_tc_002_OptFreq

Title:	/GSH GSH-H_tc_002_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302839
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_tc_002_OptFreq
N	-2.372540	2.371802	1.356636
H	-3.075245	2.258325	2.071261
C	-1.681005	3.648553	1.256561
H	-2.175688	4.352468	1.927952
C	-1.721585	4.214654	-0.163512
O	-0.733611	4.482576	-0.787046
C	-1.914183	1.191540	0.845594
C	-0.782386	1.260320	-0.184363
O	-2.403448	0.119400	1.133199
N	-0.000270	0.048344	-0.059187
H	-0.114906	2.102167	-0.018181
C	-1.405664	1.348036	-1.587132
H	-0.519941	-0.802727	0.095764
H	-1.910039	0.407355	-1.813099
H	-2.155763	2.134400	-1.641158
O	-2.940065	4.358376	-0.707949
H	-3.630487	4.059354	-0.105757
H	-0.635432	3.582754	1.556720
S	-0.216922	1.626530	-2.921877
H	0.055922	2.902513	-2.614408
C	1.335692	0.041542	-0.097514
O	2.004459	1.081854	-0.120116
C	2.000250	-1.312292	-0.232180
H	2.899163	-1.313908	0.386237
H	1.342392	-2.105011	0.126573
C	2.357854	-1.608215	-1.700362
H	1.467768	-1.524477	-2.332142
H	2.695234	-2.641831	-1.769869
C	3.478811	-0.746596	-2.289302
H	4.342744	-0.754969	-1.619469
N	3.071745	0.678120	-2.456917
H	2.160885	0.756665	-2.927834
H	2.912460	1.093846	-1.507954
C	3.950925	-1.222035	-3.660656
O	4.028423	-0.483608	-4.604952
O	4.278286	-2.509214	-3.653402
H	4.600490	-2.756366	-4.532463
H	3.756124	1.182710	-3.019365

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	1.455448
N1	C7	1.365384
N1	H2	1.008643
C3	C5	1.529289
C3	H4	1.091317
C3	H18	1.089793
C5	O16	1.342297
C5	O6	1.198611
C7	C8	1.531831
C7	O9	1.213087
C8	C12	1.537508
C8	N10	1.447847
C8	H11	1.087130
N10	C21	1.336529
N10	H13	1.009153
C12	S19	1.808925
C12	H14	1.091025
C12	H15	1.088088
O16	H17	0.963707
S19	H20	1.340565
C21	C23	1.514146
C21	O22	1.236935
C23	C26	1.539808
C23	H24	1.091094
C23	H25	1.090818
C26	C29	1.531595
C26	H27	1.094720
C26	H28	1.089504
C29	C34	1.526285
C29	N31	1.491178
C29	H30	1.093218
N31	H33	1.048204
N31	H32	1.028396
N31	H38	1.019477
C34	O36	1.328175
C34	O35	1.201239
O36	H37	0.968322

Total SCF energy

	Value	Units
Total Energy	-1406.23700931	Eh
Nuclear Repulsion	1859.44157698	Eh
Electronic Energy	-3265.67858629	Eh
One Electron Energy	-5602.28268919	Eh
Two Electron Energy	2336.60410290	Eh
Potential Energy	-2806.88984156	Eh
Kinetic Energy	1400.65283225	Eh
Virial Ratio	2.00398684
Dispersion correction	-0.081619097	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.08338	-1.58039	1.50299
y	-4.47475	3.07065	-1.40409
z	3.19554	-2.80626	0.38929
μ [Debye]			5.32080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23700931	Eh
Nuclear Repulsion	1859.44157698	Eh
Zero point vibrational energy	0.31093483	Eh
Dispersion correction	-0.081619097	Eh

Report data

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