/GSH GSH-H_ct_167_OptFreq

Title:	/GSH GSH-H_ct_167_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302967
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_167_OptFreq
N	-1.436063	-1.628535	-2.948756
H	-1.986364	-2.355732	-2.527717
C	-1.306791	-1.585218	-4.387476
H	-2.045220	-2.247708	-4.839127
C	0.078131	-2.012418	-4.852077
O	0.923660	-2.510168	-4.153434
C	-0.690554	-0.818322	-2.183869
C	-0.793506	-0.995856	-0.655012
O	0.058599	0.015190	-2.685246
N	0.040527	-0.018394	0.001423
H	-0.430272	-1.999030	-0.418018
C	-2.238955	-0.881552	-0.156140
H	-0.303754	0.931279	-0.070331
H	-2.863236	-1.648643	-0.613474
H	-2.263158	-1.049572	0.918553
O	0.228208	-1.763493	-6.151932
H	1.112450	-2.045861	-6.422457
H	-1.494736	-0.577111	-4.757806
S	-3.003938	0.713415	-0.547949
H	-2.696801	1.332143	0.597162
C	1.395814	-0.073884	0.086774
O	2.059037	0.952634	0.186195
C	2.091806	-1.421535	0.047063
H	2.981628	-1.308197	0.667237
H	1.474924	-2.200655	0.495966
C	2.493477	-1.869811	-1.365741
H	1.625923	-2.086085	-1.988435
H	3.044266	-2.806063	-1.278791
C	3.408535	-0.903160	-2.121966
H	4.305570	-0.694445	-1.533468
N	2.758111	0.409950	-2.419204
H	2.808089	1.022496	-1.596110
H	3.199488	0.821428	-3.243884
C	3.857361	-1.459800	-3.470926
O	3.774319	-0.828889	-4.492261
O	4.370883	-2.676896	-3.357094
H	4.659727	-2.977960	-4.229952
H	1.743888	0.284918	-2.622305

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	1.445165
N1	C7	1.340627
N1	H2	1.004450
C3	C5	1.521960
C3	H18	1.090297
C3	H4	1.090027
C5	O16	1.331957
C5	O6	1.204482
C7	C8	1.542570
C7	O9	1.227742
C8	C12	1.533382
C8	N10	1.442896
C8	H11	1.092915
N10	C21	1.359105
N10	H13	1.012698
C12	S19	1.811804
C12	H14	1.089637
C12	H15	1.088017
O16	H17	0.966850
S19	H20	1.337324
C21	C23	1.517282
C21	O22	1.226168
C23	C26	1.535678
C23	H24	1.090525
C23	H25	1.090452
C26	C29	1.530889
C26	H28	1.089723
C26	H27	1.089574
C29	C34	1.526757
C29	N31	1.495212
C29	H30	1.092961
N31	H38	1.041888
N31	H32	1.027226
N31	H33	1.021873
C34	O36	1.325890
C34	O35	1.203358
O36	H37	0.967446

Total SCF energy

	Value	Units
Total Energy	-1406.25108150	Eh
Nuclear Repulsion	1955.67479282	Eh
Electronic Energy	-3361.92587433	Eh
One Electron Energy	-5794.59675953	Eh
Two Electron Energy	2432.67088520	Eh
Potential Energy	-2806.94169679	Eh
Kinetic Energy	1400.69061529	Eh
Virial Ratio	2.00396980
Dispersion correction	-0.083551721	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.34531	0.14146	0.48677
y	-3.79906	2.43095	-1.36811
z	6.01926	-6.11997	-0.10071
μ [Debye]			3.69988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2510815	Eh
Final Single Point Energy	-1406.34268037
Nuclear Repulsion	1955.67479282	Eh
Zero point vibrational energy	0.31134249	Eh
Dispersion correction	-0.083551721	Eh


Total enthalpy	-1406.00646982	Eh
Final Gibbs free energy	-1406.07088039	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License