/GSH GSH-H_tc_361_OptFreq

Title:	/GSH GSH-H_tc_361_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302494
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_361_OptFreq
N	-0.062694	1.516414	2.531181
H	0.005345	2.246379	3.228794
C	-0.454438	0.233123	3.078840
H	-1.403193	0.281319	3.623587
C	0.541286	-0.367600	4.049269
O	0.398592	-1.433885	4.566625
C	-0.550597	2.081035	1.361028
C	-0.765385	1.253529	0.077747
O	-0.738719	3.271204	1.291845
N	-0.005663	0.016262	0.008879
H	-0.385346	1.927595	-0.690913
C	-2.244096	1.019380	-0.222881
H	-0.506859	-0.858991	-0.009962
H	-2.764488	1.968424	-0.110219
H	-2.345718	0.680146	-1.252757
O	1.633280	0.418301	4.310000
H	2.088809	-0.009080	5.050405
H	-0.600860	-0.502908	2.294233
S	-2.947171	-0.234843	0.889583
H	-4.009041	-0.544092	0.140124
C	1.329459	0.047522	-0.000539
O	1.930762	1.131825	-0.007916
C	2.082160	-1.260278	0.055255
H	1.400600	-2.105925	-0.046299
H	2.764533	-1.285649	-0.795352
C	2.872697	-1.444536	1.362632
H	3.336942	-2.429899	1.322532
H	2.196311	-1.463818	2.220402
C	4.011335	-0.463629	1.660668
H	4.562562	-0.837125	2.527734
N	3.524808	0.908666	2.008890
H	2.946846	1.243426	1.185941
H	2.913288	0.887595	2.832356
C	5.025619	-0.384878	0.520697
O	5.255424	-1.297143	-0.214117
O	5.644378	0.805796	0.496030
H	6.300566	0.804734	-0.215600
H	4.303905	1.544794	2.165650

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	1.449217
N1	C7	1.387842
N1	H2	1.011999
C3	C5	1.514618
C3	H4	1.095084
C3	H18	1.085721
C5	O16	1.370428
C5	O6	1.193726
C7	C8	1.541983
C7	O9	1.206929
C8	C12	1.527020
C8	N10	1.453530
C8	H11	1.090703
N10	C21	1.335521
N10	H13	1.008772
C12	S19	1.817957
C12	H15	1.089060
C12	H14	1.088203
O16	H17	0.968690
S19	H20	1.335998
C21	C23	1.509971
C21	O22	1.239892
C23	C26	1.538874
C23	H24	1.090851
C23	H25	1.090784
C26	C29	1.532156
C26	H28	1.092538
C26	H27	1.089987
C29	C34	1.527910
C29	N31	1.497051
C29	H30	1.093231
N31	H32	1.059882
N31	H33	1.025913
N31	H38	1.017951
C34	O36	1.342079
C34	O35	1.193729
O36	H37	0.967988

Total SCF energy

	Value	Units
Total Energy	-1406.22641098	Eh
Nuclear Repulsion	1901.01403195	Eh
Electronic Energy	-3307.24044292	Eh
One Electron Energy	-5684.67206762	Eh
Two Electron Energy	2377.43162469	Eh
Potential Energy	-2806.87423028	Eh
Kinetic Energy	1400.64781930	Eh
Virial Ratio	2.00398287
Dispersion correction	-0.083105881	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.95084	0.99785	1.94869
y	-3.05939	2.55284	-0.50655
z	-1.28657	1.68816	0.40159
μ [Debye]			5.21860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22641098	Eh
Nuclear Repulsion	1901.01403195	Eh
Zero point vibrational energy	0.31057715	Eh
Dispersion correction	-0.083105881	Eh

Report data

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