/GSH GSH-H_ct_273_OptFreq

Title:	/GSH GSH-H_ct_273_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302868
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_273_OptFreq
N	-3.184074	-0.384512	-0.153499
H	-3.117026	-1.356189	0.115376
C	-4.433036	-0.007019	-0.771529
H	-4.934045	0.780021	-0.200037
C	-5.312934	-1.248201	-0.823987
O	-4.951105	-2.308534	-0.396841
C	-2.162792	0.476080	-0.036366
C	-0.911653	-0.061466	0.680064
O	-2.191057	1.633855	-0.411384
N	0.227023	0.594258	0.072311
H	-0.839252	-1.141748	0.558726
C	-1.051052	0.317936	2.163081
H	0.067698	1.562923	-0.180778
H	-1.150217	1.400373	2.237123
H	-1.941267	-0.153695	2.577948
O	-6.520131	-1.091400	-1.374748
H	-6.665258	-0.187696	-1.674109
H	-4.267362	0.377554	-1.782219
S	0.390811	-0.223175	3.133487
H	0.053173	0.377516	4.279164
C	1.489540	0.156194	-0.006572
O	2.408808	0.930970	-0.294325
C	1.774618	-1.322288	0.225606
H	1.179544	-1.728582	1.043177
H	1.448245	-1.842314	-0.679898
C	3.257127	-1.610387	0.449114
H	3.849119	-1.158385	-0.348573
H	3.430020	-2.685241	0.410958
C	3.787577	-1.140666	1.805080
H	3.223199	-1.612908	2.612400
N	3.634612	0.348206	1.974812
H	3.460738	0.778303	1.034385
H	2.795058	0.553571	2.527037
C	5.241228	-1.572872	1.985029
O	5.612766	-2.682778	1.760492
O	6.021375	-0.574110	2.440860
H	6.922892	-0.908057	2.553122
H	4.456260	0.750080	2.425615

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	1.443734
N1	C7	1.340655
N1	H2	1.010418
C3	C5	1.522335
C3	H4	1.094096
C3	H18	1.094001
C5	O16	1.336132
C5	O6	1.199033
C7	C8	1.538693
C7	O9	1.217325
C8	C12	1.537113
C8	N10	1.447730
C8	H11	1.089483
N10	C21	1.338683
N10	H13	1.013780
C12	S19	1.820291
C12	H15	1.089511
C12	H14	1.089489
O16	H17	0.962995
S19	H20	1.336939
C21	C23	1.523511
C21	O22	1.236177
C23	C26	1.526692
C23	H25	1.094022
C23	H24	1.089775
C26	C29	1.529921
C26	H27	1.091359
C26	H28	1.089339
C29	C34	1.527182
C29	N31	1.506302
C29	H30	1.092383
N31	H32	1.048627
N31	H33	1.025660
N31	H38	1.019721
C34	O36	1.346825
C34	O35	1.191784
O36	H37	0.967913

Total SCF energy

	Value	Units
Total Energy	-1406.23763225	Eh
Nuclear Repulsion	1767.17671102	Eh
Electronic Energy	-3173.41434327	Eh
One Electron Energy	-5417.59236366	Eh
Two Electron Energy	2244.17802040	Eh
Potential Energy	-2807.72306618	Eh
Kinetic Energy	1401.48543393	Eh
Virial Ratio	2.00339083
Dispersion correction	-0.078863971	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.37885	-2.03163	2.34722
y	2.01986	-0.86635	1.15351
z	3.15073	-1.29261	1.85812
μ [Debye]			8.15464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23763225	Eh
Final Single Point Energy	-1406.31650256
Nuclear Repulsion	1767.17671102	Eh
Zero point vibrational energy	0.30979699	Eh
Dispersion correction	-0.078863971	Eh


Total enthalpy	-1405.98404221	Eh
Final Gibbs free energy	-1406.0558124	Eh

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