/GSH GSH-H_tt_300_OptFreq

Title:	/GSH GSH-H_tt_300_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302188
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_300_OptFreq
N	0.034430	2.679413	-2.079105
H	-0.003379	3.458372	-1.446246
C	0.523902	2.874899	-3.423488
H	-0.108459	2.352392	-4.140391
C	1.946453	2.364963	-3.581194
O	2.737064	2.283942	-2.667279
C	-0.047689	1.412937	-1.615075
C	-0.569538	1.171395	-0.181769
O	0.243223	0.461288	-2.322102
N	0.111610	-0.023974	0.315742
H	-1.619311	0.892786	-0.294473
C	-0.500013	2.365766	0.771873
H	-0.362657	-0.897616	0.163436
H	-0.492557	1.990381	1.794545
H	0.421705	2.928634	0.638968
O	2.231712	2.044107	-4.833897
H	3.146680	1.729390	-4.876672
H	0.510562	3.937792	-3.668695
S	-1.962073	3.436082	0.700847
H	-2.017205	3.599899	-0.625666
C	1.452991	-0.056570	0.354302
O	2.114120	0.986086	0.388434
C	2.132617	-1.402955	0.231543
H	2.918510	-1.477670	0.985876
H	1.424825	-2.211909	0.412754
C	2.702281	-1.548830	-1.197527
H	2.002177	-1.112935	-1.915686
H	2.789270	-2.609133	-1.434701
C	4.103082	-0.955237	-1.414773
H	4.814695	-1.438757	-0.743774
N	4.156775	0.510423	-1.168841
H	3.785367	1.042352	-1.978579
H	3.522817	0.775996	-0.365738
C	4.531114	-1.184024	-2.861028
O	4.575363	-0.304591	-3.680843
O	4.809344	-2.462825	-3.088600
H	5.044657	-2.574860	-4.020922
H	5.108247	0.828751	-1.005465

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	1.444009
N1	C7	1.351306
N1	H2	1.004349
C3	C5	1.519394
C3	H18	1.090892
C3	H4	1.089424
C5	O16	1.324230
C5	O6	1.211144
C7	C8	1.544356
C7	O9	1.220718
C8	C12	1.529964
C8	N10	1.463006
C8	H11	1.091947
N10	C21	1.342331
N10	H13	1.005672
C12	S19	1.813351
C12	H14	1.089416
C12	H15	1.088140
O16	H17	0.968526
S19	H20	1.337727
C21	C23	1.513180
C21	O22	1.235066
C23	C26	1.545328
C23	H24	1.091892
C23	H25	1.090052
C26	C29	1.536812
C26	H27	1.093573
C26	H28	1.089982
C29	C34	1.525519
C29	N31	1.487120
C29	H30	1.091066
N31	H33	1.057074
N31	H32	1.037578
N31	H38	1.016525
C34	O36	1.328357
C34	O35	1.203103
O36	H37	0.968064

Total SCF energy

	Value	Units
Total Energy	-1406.25516135	Eh
Nuclear Repulsion	1852.38331827	Eh
Electronic Energy	-3258.63847961	Eh
One Electron Energy	-5588.59232815	Eh
Two Electron Energy	2329.95384853	Eh
Potential Energy	-2806.92424382	Eh
Kinetic Energy	1400.66908248	Eh
Virial Ratio	2.00398815
Dispersion correction	-0.082192128	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.27201	-0.29367	1.97835
y	-4.61912	3.11025	-1.50886
z	3.66652	-3.64771	0.01881
μ [Debye]			6.32437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25516135	Eh
Nuclear Repulsion	1852.38331827	Eh
Zero point vibrational energy	0.31105648	Eh
Dispersion correction	-0.082192128	Eh

Report data

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