/GSH GSH-H_cc_342_OptFreq

Title:	/GSH GSH-H_cc_342_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303169
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_342_OptFreq
N	-2.692335	-1.893800	-1.451353
H	-3.473815	-1.603060	-2.022347
C	-1.848389	-2.937188	-2.013569
H	-2.438201	-3.488141	-2.749450
C	-1.376934	-3.950513	-0.976888
O	-0.286821	-4.462922	-1.015790
C	-2.195740	-0.840289	-0.699023
C	-0.981681	-1.114097	0.194044
O	-2.748513	0.231670	-0.663522
N	-0.019147	-0.052507	0.010723
H	-0.505184	-2.051048	-0.068752
C	-1.491575	-1.204278	1.642300
H	-0.381200	0.891316	0.012172
H	-1.807713	-0.211463	1.962293
H	-2.360246	-1.858348	1.711927
O	-2.240864	-4.234215	-0.003780
H	-3.036761	-3.693948	-0.112439
H	-0.969349	-2.556943	-2.535286
S	-0.228911	-1.767586	2.805053
H	-0.417193	-3.078148	2.604843
C	1.338859	-0.151356	-0.040076
O	2.055097	0.823698	-0.121116
C	1.953638	-1.547823	-0.107591
H	2.940195	-1.434920	0.347899
H	1.394157	-2.281592	0.471850
C	2.051815	-1.958628	-1.578451
H	2.716171	-1.276847	-2.119025
H	1.079291	-1.879192	-2.061791
C	2.490782	-3.399737	-1.774333
H	1.842795	-4.072392	-1.207372
N	3.896047	-3.600479	-1.250743
H	4.546483	-2.945008	-1.688400
H	3.920738	-3.442276	-0.242529
C	2.404392	-3.834513	-3.232109
O	1.484276	-3.556916	-3.935954
O	3.467509	-4.578943	-3.592759
H	3.355836	-4.866957	-4.510657
H	4.229353	-4.544555	-1.453416

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	1.454988
N1	C7	1.386540
N1	H2	1.010581
C3	C5	1.524403
C3	H4	1.092222
C3	H18	1.090636
C5	O16	1.331841
C5	O6	1.205165
C7	C8	1.531822
C7	O9	1.206613
C8	C12	1.538041
C8	N10	1.444663
C8	H11	1.083507
N10	C21	1.362546
N10	H13	1.010884
C12	S19	1.806552
C12	H14	1.089963
C12	H15	1.089608
O16	H17	0.968064
S19	H20	1.339069
C21	C23	1.527296
C21	O22	1.212557
C23	C26	1.530303
C23	H24	1.092480
C23	H25	1.089581
C26	C29	1.519163
C26	H27	1.094721
C26	H28	1.088913
C29	C34	1.523681
C29	N31	1.513015
C29	H30	1.092610
N31	H32	1.021887
N31	H38	1.021493
N31	H33	1.020849
C34	O36	1.347020
C34	O35	1.191248
O36	H37	0.968483

Total SCF energy

	Value	Units
Total Energy	-1406.19842559	Eh
Nuclear Repulsion	1896.34466698	Eh
Electronic Energy	-3302.54309258	Eh
One Electron Energy	-5675.61137532	Eh
Two Electron Energy	2373.06828275	Eh
Potential Energy	-2806.81007830	Eh
Kinetic Energy	1400.61165270	Eh
Virial Ratio	2.00398881
Dispersion correction	-0.081785767	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.84457	-2.51695	3.32763
y	-4.28314	0.79238	-3.49076
z	-1.27746	-0.59812	-1.87558
μ [Debye]			13.15275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19842559	Eh
Final Single Point Energy	-1406.28628887
Nuclear Repulsion	1896.34466698	Eh
Zero point vibrational energy	0.31039071	Eh
Dispersion correction	-0.081785767	Eh


Total enthalpy	-1405.95032117	Eh
Final Gibbs free energy	-1406.01728558	Eh

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