/GSH GSH-H_tc_162_OptFreq

Title:	/GSH GSH-H_tc_162_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302685
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_162_OptFreq
N	0.120331	3.151870	-1.684813
H	0.164253	3.409530	-2.659775
C	0.860640	3.988222	-0.764611
H	1.271702	3.405294	0.048582
C	0.099607	5.175233	-0.198110
O	0.238490	5.566897	0.928949
C	-0.445288	1.952314	-1.514479
C	-0.765100	1.303868	-0.145612
O	-0.775558	1.281547	-2.497425
N	0.059342	0.098697	0.009467
H	-1.770608	0.919772	-0.329936
C	-0.842968	2.124695	1.141116
H	-0.415408	-0.787626	0.002962
H	-1.024874	1.428253	1.959812
H	0.065346	2.673385	1.364836
O	-0.667467	5.765907	-1.120282
H	-1.103632	6.523826	-0.708551
H	1.711117	4.401136	-1.313492
S	-2.250439	3.257194	0.978585
H	-1.846625	4.138406	1.898564
C	1.391568	0.095813	-0.002041
O	2.050129	1.145295	-0.072567
C	2.116436	-1.233438	0.057606
H	2.860680	-1.123147	0.849394
H	1.450022	-2.039427	0.364661
C	2.804624	-1.649235	-1.264905
H	2.101326	-2.202852	-1.884815
H	3.612914	-2.341699	-1.020766
C	3.353744	-0.541422	-2.163797
H	3.969246	-0.990291	-2.946464
N	4.204480	0.444037	-1.420658
H	4.435865	1.211651	-2.056193
H	3.576515	0.848592	-0.671295
C	2.294008	0.331760	-2.856448
O	2.534125	1.483456	-3.122773
O	1.177896	-0.319545	-3.075589
H	0.425395	0.314760	-3.214083
H	5.048996	0.031106	-1.033728

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	1.447174
N1	C7	1.337114
N1	H2	1.009390
C3	C5	1.519569
C3	H18	1.093197
C3	H4	1.081693
C5	O16	1.337049
C5	O6	1.201229
C7	C8	1.548082
C7	O9	1.234986
C8	C12	1.528231
C8	N10	1.468398
C8	H11	1.092040
N10	C21	1.332279
N10	H13	1.005484
C12	S19	1.813821
C12	H14	1.090130
C12	H15	1.084503
O16	H17	0.966542
S19	H20	1.336399
C21	C23	1.515223
C21	O22	1.241003
C23	C26	1.547748
C23	H24	1.092241
C23	H25	1.089958
C26	C29	1.528656
C26	H28	1.091990
C26	H27	1.088765
C29	C34	1.537938
C29	N31	1.499045
C29	H30	1.092197
N31	H33	1.058088
N31	H32	1.023071
N31	H38	1.016580
C34	O36	1.310697
C34	O35	1.206229
O36	H37	0.993872

Total SCF energy

	Value	Units
Total Energy	-1406.22460555	Eh
Nuclear Repulsion	1958.47247237	Eh
Electronic Energy	-3364.69707792	Eh
One Electron Energy	-5800.91555880	Eh
Two Electron Energy	2436.21848087	Eh
Potential Energy	-2806.88001832	Eh
Kinetic Energy	1400.65541277	Eh
Virial Ratio	2.00397613
Dispersion correction	-0.085537919	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.20968	-7.43976	3.76992
y	-11.71661	8.68820	-3.02842
z	3.44505	-3.28305	0.16200
μ [Debye]			12.29816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22460555	Eh
Final Single Point Energy	-1406.31610597
Nuclear Repulsion	1958.47247237	Eh
Zero point vibrational energy	0.31134736	Eh
Dispersion correction	-0.085537919	Eh


Total enthalpy	-1405.98167234	Eh
Final Gibbs free energy	-1406.04620762	Eh

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