/GSH GSH-H_cc_136_OptFreq

Title:	/GSH GSH-H_cc_136_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303369
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_cc_136_OptFreq
N	-0.256493	-3.127007	1.617116
H	0.138277	-4.050942	1.700881
C	-0.522698	-2.399277	2.822636
H	-1.336311	-1.686039	2.679814
C	0.688649	-1.647750	3.371879
O	1.799970	-1.737629	2.912014
C	-0.409727	-2.716339	0.320240
C	-0.993781	-1.315956	0.076535
O	-0.115637	-3.442181	-0.602502
N	-0.179377	-0.258030	0.669433
H	-1.947861	-1.270825	0.608926
C	-1.300369	-1.097050	-1.403678
H	-0.687208	0.537597	1.028276
H	-0.406725	-1.174432	-2.018022
H	-1.976231	-1.880745	-1.743698
O	0.466969	-0.865107	4.427094
H	-0.452696	-0.882989	4.715754
H	-0.857300	-3.094761	3.598577
S	-2.147368	0.472318	-1.696527
H	-1.069715	1.263098	-1.642228
C	1.143207	-0.011156	0.532597
O	1.607363	1.028807	1.006715
C	2.021081	-1.024284	-0.175573
H	1.929300	-1.989516	0.322080
H	1.631900	-1.170100	-1.184553
C	3.490797	-0.610106	-0.257147
H	3.578799	0.431553	-0.574044
H	3.978335	-1.221234	-1.016133
C	4.276149	-0.819813	1.040943
H	4.178408	-1.856310	1.369056
N	3.794001	0.061623	2.148568
H	3.076282	0.719671	1.765546
H	3.307380	-0.491401	2.861367
C	5.762745	-0.515287	0.877915
O	6.335867	0.291404	1.562745
O	6.317625	-1.246100	-0.079358
H	7.259237	-1.028122	-0.136831
H	4.601853	0.560985	2.536288

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	1.433086
N1	C7	1.368947
N1	H2	1.008224
C3	C5	1.527685
C3	H18	1.094414
C3	H4	1.091363
C5	O16	1.332348
C5	O6	1.206063
C7	C8	1.536745
C7	O9	1.210284
C8	C12	1.527399
C8	N10	1.460818
C8	H11	1.093502
N10	C21	1.352368
N10	H13	1.009794
C12	S19	1.807231
C12	H15	1.089303
C12	H14	1.087201
O16	H17	0.964069
S19	H20	1.337766
C21	C23	1.516112
C21	O22	1.233593
C23	C26	1.529138
C23	H25	1.091222
C23	H24	1.089842
C26	C29	1.531598
C26	H27	1.092347
C26	H28	1.089601
C29	C34	1.526199
C29	N31	1.495403
C29	H30	1.091576
N31	H32	1.046353
N31	H38	1.025824
N31	H33	1.025045
C34	O36	1.326028
C34	O35	1.203417
O36	H37	0.968220

Total SCF energy

	Value	Units
Total Energy	-1406.22851486	Eh
Nuclear Repulsion	1879.46583194	Eh
Electronic Energy	-3285.69434680	Eh
One Electron Energy	-5641.91048924	Eh
Two Electron Energy	2356.21614244	Eh
Potential Energy	-2806.86702283	Eh
Kinetic Energy	1400.63850797	Eh
Virial Ratio	2.00399104
Dispersion correction	-0.082966748	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25769	1.01070	0.75300
y	-1.24316	0.88550	-0.35765
z	0.02792	1.99636	2.02429
μ [Debye]			5.56454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22851486	Eh
Final Single Point Energy	-1406.32912983
Nuclear Repulsion	1879.46583194	Eh
Zero point vibrational energy	0.3107113	Eh
Dispersion correction	-0.082966748	Eh


Total enthalpy	-1405.9813116	Eh
Final Gibbs free energy	-1406.04696136	Eh

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