/GSH GSH-H_tc_149_OptFreq

Title:	/GSH GSH-H_tc_149_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302696
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_149_OptFreq
N	-0.291521	2.772026	1.085574
H	-0.269752	3.766956	0.905495
C	0.415692	2.378600	2.284429
H	-0.137368	2.709659	3.169676
C	1.811086	2.957376	2.420438
O	2.689300	2.441138	3.080174
C	-0.360857	2.092826	-0.105424
C	-0.606780	0.561050	-0.165237
O	-0.391120	2.681138	-1.162103
N	0.551285	-0.130811	-0.711515
H	-1.366457	0.505336	-0.946731
C	-1.194934	-0.132992	1.071144
H	0.371690	-0.813524	-1.425268
H	-0.597758	-0.006573	1.965055
H	-2.188225	0.266188	1.271223
O	1.960113	4.128144	1.818180
H	2.861219	4.445317	1.970275
H	0.538294	1.308618	2.356838
S	-1.285332	-1.934894	0.920491
H	-2.035142	-2.013314	-0.186927
C	1.836801	0.143935	-0.408598
O	2.174065	1.046434	0.337690
C	2.857379	-0.822834	-0.989098
H	2.363993	-1.649170	-1.509123
H	3.442521	-0.288770	-1.739660
C	3.821708	-1.337569	0.087732
H	4.470506	-0.525734	0.414963
H	4.464063	-2.104369	-0.350288
C	3.183618	-1.892850	1.368185
H	3.927663	-2.481383	1.907837
N	2.019710	-2.809671	1.088397
H	1.176322	-2.291959	0.778844
H	2.255891	-3.517903	0.395165
C	2.642264	-0.826266	2.323375
O	1.474746	-0.835092	2.646804
O	3.573619	-0.005239	2.710708
H	3.185180	0.839949	3.066664
H	1.724967	-3.275643	1.947471

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	1.446440
N1	C7	1.372806
N1	H2	1.011330
C3	C5	1.516774
C3	H4	1.095051
C3	H18	1.079415
C5	O16	1.324999
C5	O6	1.213678
C7	C8	1.552544
C7	O9	1.209792
C8	C12	1.535011
C8	N10	1.455406
C8	H11	1.091305
N10	C21	1.348998
N10	H13	1.003890
C12	S19	1.810447
C12	H15	1.089038
C12	H14	1.082441
O16	H17	0.967328
S19	H20	1.339679
C21	C23	1.520921
C21	O22	1.218687
C23	C26	1.534420
C23	H24	1.093932
C23	H25	1.091311
C26	C29	1.534619
C26	H28	1.092000
C26	H27	1.089539
C29	C34	1.530704
C29	N31	1.507821
C29	H30	1.091420
N31	H32	1.036895
N31	H38	1.020790
N31	H33	1.018796
C34	O36	1.300590
C34	O35	1.211521
O36	H37	0.995958

Total SCF energy

	Value	Units
Total Energy	-1406.21529429	Eh
Nuclear Repulsion	1888.28593944	Eh
Electronic Energy	-3294.50123373	Eh
One Electron Energy	-5661.30324082	Eh
Two Electron Energy	2366.80200708	Eh
Potential Energy	-2806.83152788	Eh
Kinetic Energy	1400.61623359	Eh
Virial Ratio	2.00399757
Dispersion correction	-0.086797087	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.45563	-1.30741	1.14821
y	-11.17391	7.13913	-4.03478
z	-3.79278	3.38480	-0.40798
μ [Debye]			10.71309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21529429	Eh
Final Single Point Energy	-1406.30937343
Nuclear Repulsion	1888.28593944	Eh
Zero point vibrational energy	0.3115467	Eh
Dispersion correction	-0.086797087	Eh


Total enthalpy	-1405.9674106	Eh
Final Gibbs free energy	-1406.03322279	Eh

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