/GSH GSH-H_ct_094_OptFreq

Title:	/GSH GSH-H_ct_094_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303039
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_ct_094_OptFreq
N	-1.702951	0.088666	2.832674
H	-2.503535	0.383381	2.301309
C	-1.588255	0.516148	4.207684
H	-2.555351	0.866442	4.564281
C	-0.553578	1.614575	4.400126
O	0.283881	1.936113	3.594214
C	-0.724799	-0.598122	2.223314
C	-0.907731	-0.886472	0.724547
O	0.298490	-0.944989	2.807824
N	0.003224	0.001853	0.008685
H	-1.908517	-0.581161	0.410407
C	-0.787550	-2.388309	0.472288
H	-0.345822	0.948004	-0.066337
H	-1.605281	-2.880599	1.000048
H	0.131246	-2.780765	0.902738
O	-0.678639	2.159470	5.608948
H	-0.006376	2.846012	5.717444
H	-1.288025	-0.323206	4.839286
S	-0.795784	-2.865725	-1.265706
H	-2.056088	-2.502679	-1.530758
C	1.366007	0.017557	-0.021634
O	1.941457	1.105590	-0.064312
C	2.206002	-1.238147	-0.051691
H	2.946245	-1.040800	-0.827972
H	1.639733	-2.110310	-0.360640
C	2.940585	-1.541907	1.263818
H	3.729217	-2.261158	1.043321
H	2.264547	-2.005951	1.980706
C	3.625327	-0.366384	1.961270
H	4.188257	-0.761471	2.810353
N	2.642960	0.619456	2.527824
H	2.311003	1.231726	1.768153
H	1.810424	0.139526	2.905631
C	4.634258	0.352590	1.070455
O	5.244834	-0.192460	0.201658
O	4.784939	1.634810	1.439439
H	5.432772	2.049319	0.852654
H	3.059585	1.207709	3.244557

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	1.444489
N1	C7	1.341558
N1	H2	1.005057
C3	C5	1.521227
C3	H18	1.092508
C3	H4	1.088642
C5	O16	1.331841
C5	O6	1.205910
C7	C8	1.537177
C7	O9	1.228450
C8	C12	1.527610
C8	N10	1.459938
C8	H11	1.092461
N10	C21	1.363211
N10	H13	1.011268
C12	S19	1.802392
C12	H14	1.090671
C12	H15	1.087886
O16	H17	0.966979
S19	H20	1.338066
C21	C23	1.511055
C21	O22	1.231576
C23	C26	1.537025
C23	H24	1.090650
C23	H25	1.084794
C26	C29	1.528779
C26	H27	1.089900
C26	H28	1.089171
C29	C34	1.525915
C29	N31	1.502634
C29	H30	1.092669
N31	H33	1.032563
N31	H32	1.030616
N31	H38	1.016526
C34	O36	1.342737
C34	O35	1.193604
O36	H37	0.967379

Total SCF energy

	Value	Units
Total Energy	-1406.23935085	Eh
Nuclear Repulsion	1904.67831172	Eh
Electronic Energy	-3310.91766257	Eh
One Electron Energy	-5693.25981360	Eh
Two Electron Energy	2382.34215102	Eh
Potential Energy	-2806.91699498	Eh
Kinetic Energy	1400.67764413	Eh
Virial Ratio	2.00397073
Dispersion correction	-0.083091235	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86291	1.69157	-1.17133
y	-4.03882	4.97404	0.93522
z	3.51774	-1.15365	2.36409
μ [Debye]			7.11502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23935085	Eh
Final Single Point Energy	-1406.3273194
Nuclear Repulsion	1904.67831172	Eh
Zero point vibrational energy	0.31168518	Eh
Dispersion correction	-0.083091235	Eh


Total enthalpy	-1405.99173733	Eh
Final Gibbs free energy	-1406.0572377	Eh

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