/GSH GSH-H_tc_300_OptFreq

Title:	/GSH GSH-H_tc_300_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302553
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_tc_300_OptFreq
N	-1.349157	1.573051	2.333867
H	-2.047176	1.492939	3.057806
C	0.023810	1.697366	2.738577
H	0.651065	2.055678	1.925157
C	0.651524	0.419518	3.273579
O	1.844379	0.186166	3.247733
C	-1.809565	1.223944	1.094197
C	-0.797479	1.226353	-0.061877
O	-2.966576	0.914926	0.914621
N	0.015703	0.012680	0.050279
H	-0.118163	2.070990	0.023598
C	-1.504437	1.306009	-1.409393
H	-0.464109	-0.873506	0.015434
H	-0.760516	1.206792	-2.200814
H	-2.233907	0.504258	-1.513108
O	-0.228872	-0.411547	3.812884
H	0.239509	-1.164947	4.198877
H	0.104482	2.434555	3.543303
S	-2.302323	2.905057	-1.661844
H	-3.368617	2.659296	-0.893363
C	1.356953	0.019042	0.035143
O	2.003200	1.071665	-0.008881
C	2.025601	-1.343899	0.107442
H	1.702193	-1.839228	1.027628
H	1.639765	-1.948219	-0.717482
C	3.550888	-1.310569	0.019425
H	3.867531	-0.687620	-0.820951
H	3.910169	-2.319976	-0.179698
C	4.269049	-0.854092	1.293238
H	3.892330	-1.416175	2.149615
N	4.035705	0.601172	1.581891
H	4.916854	1.105249	1.664751
H	3.423841	0.993472	0.822699
C	5.758643	-1.178325	1.192372
O	6.158532	-2.271395	0.932209
O	6.540207	-0.110324	1.437028
H	7.467158	-0.380253	1.368710
H	3.473704	0.702141	2.435289

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	1.436761
N1	C7	1.367711
N1	H2	1.008829
C3	C5	1.520904
C3	H18	1.094321
C3	H4	1.087883
C5	O16	1.325374
C5	O6	1.215740
C7	C8	1.536500
C7	O9	1.210956
C8	C12	1.523789
C8	N10	1.465212
C8	H11	1.087285
N10	C21	1.341350
N10	H13	1.008345
C12	S19	1.804801
C12	H14	1.090692
C12	H15	1.088893
O16	H17	0.967462
S19	H20	1.337140
C21	C23	1.519844
C21	O22	1.235957
C23	C26	1.528188
C23	H24	1.093931
C23	H25	1.092965
C26	C29	1.531903
C26	H27	1.092959
C26	H28	1.089787
C29	C34	1.527806
C29	N31	1.501853
C29	H30	1.091438
N31	H33	1.051023
N31	H38	1.026805
N31	H32	1.018520
C34	O36	1.345855
C34	O35	1.192643
O36	H37	0.967867

Total SCF energy

	Value	Units
Total Energy	-1406.24700754	Eh
Nuclear Repulsion	1838.08583504	Eh
Electronic Energy	-3244.33284258	Eh
One Electron Energy	-5559.54991070	Eh
Two Electron Energy	2315.21706812	Eh
Potential Energy	-2806.89980747	Eh
Kinetic Energy	1400.65279992	Eh
Virial Ratio	2.00399400
Dispersion correction	-0.080442828	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.78032	-1.66505	3.11527
y	-3.08448	2.13469	-0.94978
z	-0.43145	2.20482	1.77337
μ [Debye]			9.42586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24700754	Eh
Final Single Point Energy	-1406.33220419
Nuclear Repulsion	1838.08583504	Eh
Zero point vibrational energy	0.31070614	Eh
Dispersion correction	-0.080442828	Eh


Total enthalpy	-1405.99727856	Eh
Final Gibbs free energy	-1406.06297957	Eh

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